**2. Methodology**

For example, during the rolling of an aluminum sheet by a steel roller, if excessive stresses are applied onto the sheet surface without lubricant coverings, the newlyformed (fresh) Al surface may easily react with oxides on the steel roller, resulting in the local melting of aluminum to bond onto the roller surface, a so-called severely

During past six decades, studies on the Al wear under a dry-sliding (no lubricants) constraint have revealed that the large plastic strain would occur near subsurfaces on the Al-substrate when the wear process took place. Some experimental observations suggested that the Al wear rate be inversely proportional to the Al hardness because the higher Al hardness usually led to less plastic deformation on the Al-substrate [1]. Therefore, the understandings of the wear process may provide some valuable information for mechanisms of friction, lubrication and adhesion at the nano-scale [2–7]. Even if, during asperity contacts at the atomic-scale, it was

In theoretical study, molecular dynamics (MD) may simulate the nano-scale phenomena in a very short time. Thus during past four decades, advances in the MD simulations have helped researchers understand atomic mechanisms which brought two kinds of materials into contact. For examples, Landman *et al* used the MD simulations to observe the hard-tip (Ni) jump-to-contact, the plastic yielding, the adhesion to induce the atomic flow and the slip generation in the Au-substrate [8, 9]. Plimpton *et al* used the MD simulations to observe the nucleation of partial dislocation loops occurring within the contact areas where a displacement-

controlled hard sphere indented into a gold (Au) substrate surface. They found that the dislocation loops would grow rapidly into the substrate, but emerge at the surface edges, and then dislocation slips may produce complicated structures in the substrate [10–12]. Tanaka *et al* ran the MD simulations to observe that, during the two/three-body sliding contacts, an amorphous phase transformation would take place on the silicon substrate, i.e., the deformation on the silicon substrate would fall into adhering and plowing, but no wear regimes [13, 14]. Mendelev *et al* employed the MD simulations to observe that, during a flat ruthenium (Ru) slab downward into a gold (Au) substrate with a single asperity, the Au was very ductile at 150 and 300 K, while the Ru showed the considerably less plasticity at 300 and 600 K [15]. In our former works, we have ran several MD simulations on the Al deformation at the nano-scale, including the wear [16] and the nano-indentation on the Al-substrates [17]. However, our these studies adopted a very low strength of inter-asperity bonding between the Al-substrate and a hard-tip, in which we found that, even if there was a large plastic deformation on the Al-substrate, no Al atoms were removed from the Al-substrate if the inter-asperity bonding was below a

To summarize, although many interesting MD simulations for deformation and wear on metal surfaces have been discussed at the atomic scale, there have not yet any MD simulations to focus on investigating a severely adhesive wear between two sliding surfaces. In the actual manufacturing, this kind of wear would occur during the rolling of aluminum sheet and many other forming processes. So in this chapter, such the wear will be discussed by the MD simulations to find out what may occur when a soft Al-asperity on an Al slab is contacted by another asperity on a hard tool surface when these two surfaces are sliding relative to another. In our MD investigation, multiple MD simulations were conducted by varying some constraint factors: the inter-asperity bonding, the geometry overlap between two asperities, the relative impact velocity between two asperities and the starting temperature of the Al-substrate etc. In details, the Al-substrate was simulated by an EAM potential [18–20], while the hard-asperity was simulated by a strong Lennard-Jones (L-J) potential which may serve as a model for hard tool surfaces (with their oxides).

adhesive wear which causes the catastrophic breakage of the steel roller.

*Tribology in Materials and Manufacturing - Wear, Friction and Lubrication*

still difficult to observe wear mechanisms in nano-seconds.

critical value.

**300**

#### **2.1 Molecular dynamics**

Molecular dynamics (MD) is a methodology which depicts motions of a manyparticle system using classical Newton's equations. It has been over 40 years since the first MD's application to a hard sphere system by Alder and Wainwright [21, 22]. The MD method is particularly useful for studying dynamical properties of materials, and help researchers extract physical-insights from the modeling works.

In the MD simulations, for a finite size system, classical trajectories of particles in real space are traced by solving the Lagrange equations numerically: when choosing the Cartesian coordinates, these equations would become Newton's equations

$$m\_i\ddot{\mathbf{r}}\_i = \mathbf{F}\_i = \dot{\mathbf{P}}\_i = -\frac{\partial V\_{\text{tot}}}{\partial \mathbf{r}\_i},\tag{1}$$

where *Vtot* is the total potential energy of the system, *mi* is the mass of particle *i*, *P<sup>i</sup>* is the momentum of particle *i*, and *F<sup>i</sup>* is the total inter-particle force acting on particle *i*, and the "**∙**" denotes the first order of the time derivative. In practice, the convenience of using the MD simulation would mainly depend upon some particularly arithmetic algorithms to solve Eq. (1).

#### **2.2 Algorithms and statistical ensembles**

A standard way to solve Eq. (1) was the finite-difference method: given a configuration of a system (positions and velocities of all particles) and other dynamical information at time *t*, the numerical integration would determine the new configuration of the system at a later time *t* + *Δt* (*Δt* is the time step). Commonly used methods in the MD simulations were *the Verlet algorithm* [23], *the Leapfrog algorithm* [24], and *the Gear predictor–corrector* (*GPC*) *algorithm* [25]. An ideal algorithm should be simple, run fast, require little memory and permit using a long time step *Δt* to hold the whole system trajectories as true as possible, and preserve conservation laws of momentum and energy. According to these, *the Verlet algorithm* can be regarded as the most widely used algorithm. *The leapfrog algorithm* was essentially identical to *the Verlet algorithm*. *The GPC* method was usually more accurate as well as more complicated than others.

Commonly used statistical ensembles in the MD simulations were *the microcanonical ensemble* (*NVE*), *the canonical ensemble* (*NVT*), *the isothermal-isobaric ensemble* (*NPT*) and *the grand canonical ensemble* (*μVT*). Please note, thermodynamic variables in parenthesis for each ensemble were fixed during the MD simulations. Usually, the (*NVE*) ensemble was most convenient to realize since all equations of motion conserve the total energy *E* and the particle number *N*, and the constant volume *V* was fixed by using periodic boundary conditions. The (*NVT*) ensemble was very commonly used for practical calculations. However, it needed to control the temperature: *T*. So, there were a number of ways to realize it: (1) the simplest one was the velocity scaling method, which was simple but crude in the MD simulations [26]. (2) the Nosé-Hoover's method was more conceptually fundamental, but had an adjustable parameter of thermal inertia in practice [27]. For the (*NPT*) ensemble, Anderson [28] proposed an extended system method for a constant pressure MD. In this method, a term of "external piston" was added into the Lagrange functional for adjusting the value of external pressure. In another way, Parrinello and Rahman [29] proposed "a variable cell constant MD scheme" which allowed the simulation box to change its shape as well as its size. This method, so far, is the most general constant pressure method in the MD simulations. The (*μVT*) is very useful for an open system: in this ensemble, the total number of particles: *N* will not be conserved. Regarding this, see Ref. [30] for details.

#### **2.3 Inter-particle potentials**

Traditionally, the total potential energy of a system *Vtot* in the MD simulations was calculated using empirical potentials. There have been many kinds of models like pair-wise potentials: Lennard-Jones or Morse potentials; multi-body interactions [26], etc. In early 1980s, M.S. Daw and M.I. Baskes [18, 19] proposed a model for semiempirical potential: *the embedded-atom method* (EAM) which reflected the manybody effect in materials. Generally, this model was written as two following terms

$$E\_{\text{tot}} = \sum\_{i} F\_{i}(\rho\_{i}) + \frac{1}{2} \sum\_{i, j(\neq i)} \rho \left(r\_{\vec{\eta}}\right), \tag{2}$$

*V r*ð Þ¼ <sup>4</sup>*<sup>ε</sup> <sup>σ</sup>*

**2.4 An implement simulation package: LAMMPS**

approximately uniform density.

**Table 1.**

**3. Simulation procedures**

**3.1 Geometry constructions**

**303**

which were perfect FCC single crystals.

**3.2 Constraints in the MD simulations**

*r* <sup>12</sup>

*Parameters of the Lennard-Jones potentials for interactions between an Al-asperity and a hard-tip (LJ-tip).*

*The Large-scale Atomic/Molecular Massively Parallel Simulator* (The LAMMPS) is a molecular dynamics package from the Sandia National Laboratories (see http://la mmps.sandia.gov/), to make use of the MPI for parallel communication. The parallel algorithm for the LAMMPS was a force-decomposition method in which a subset of pair-wise force computations was assigned to each processor. To improve the computational efficiency, the LAMMPS used neighbor lists to keep tracking particles nearby, which were optimized for systems with particles that were repulsive at short distances, so that the local density of particles never became too dense. The LAMMPS is a free software with open-source, distributed under the terms of the GNU General Public License. Till now, the LAMMPS is particularly efficient (in a parallel computing sense) to systems whose particles fill a 3D rectangular box with

**Figure 1** shows schematic models for the MD simulations. They consisted of a hemispherical hard-tip (the LJ-tip) with 4440 L-J atoms, plus one slab with a sinusoidal asperity totally with 45,299 Al atoms (the Al-substrate). **Table 2** provides the geometric information for the Al-substrate and the hard-tip at 0 K, both of

These MD simulations were carried out through the LAMMPS which may apply the EAM and the L-J potentials to pure and alloy metal systems [10]. In each of these simulations, the lattice constant (*a*0*)* of the Al bulk was determined at each desired temperature by the Hoover's thermostat method [30]. And then, the simulation system was constructed by an appropriate *a*<sup>0</sup> equilibrated for approximately 20,000 time steps (a time step = 0*.*001 ps) at one desired temperature. Bottom edge layers of the Al-substrate were fixed to prevent motions of the substrate during the whole MD simulations. Uppermost layer of the LJ-tip was constrained to move at a

where *r* was the distance between two atoms, *ε* and *σ* were parameters corresponding to the bond strength and the bond length between two atoms, respectively. **Table 1** provides relevant fitting parameters of those L-J potentials.

**Bond strength** *ε* **(Å)** *σ* **(Å)** LJ-tip 1.10 2.85 an Al-saperity with a LJ-tip 0.20 (weak) 2.85

*Atomistic Simulation of Severely Adhesive Wear on a Rough Aluminum Substrate*

*DOI: http://dx.doi.org/10.5772/intechopen.94025*

� *<sup>σ</sup> r*

<sup>6</sup> , (4)

0.65 (medium) 2.85 1.00 (strong) 2.85

where *rij* is the distance between atoms*i* and *j*. In Eq. (2), on the right-hand side, the first term reflects a many-body effect in nature, meaning to embed ionic-cores into electron gas, so the *Fi*(*ρi*) was termed the embedding function; the second term represents the screening Coulombic repulsion among ionic-cores, which is a sum of pair-wise interactions. The total atomic-charge density *ρ<sup>i</sup>* at the position *r<sup>i</sup>* can be expressed as

$$\rho\_i = \sum\_{j(\neq i)} f\_j(r\_{ij}),\tag{3}$$

where the *ρ<sup>i</sup>* was approximate to a sum of individual atomic-charge density *fj* around site *i* neighbors, which was opposed to true charge distributions that resulted from the self-consistent *ab-initio* calculations. During past four decades, there have been several fitting techniques to successfully constitute the EAM model, among which a particularly reliable method created by Adams *et al* was developed by fitting to a large database of density functional calculated forces and experimental data, a so-called "*the force-matching method*," see Ref. [20].

In this work, since we were primarily interested in the wear deformation on an Al-substrate, we chose a reliable aluminum EAM potential developed by Liu, Ercolessi and Adams through the force-matching method [31]. This potential has proven reliable for many types of bulk and surface simulations [20, 31, 32]. Also, since little deformation was assumed to occur in the contact tool surface (steel roller surface), we used a simple L-J potential with a very high bond strength to describe the hard-tip (the LJ-tip, hard-asperity). Similarly, another simple L-J potential was applied to the interaction between an Al-asperity and the hard-tip, in which the strength of inter-asperity bonding would vary from weak to strong in order, so as to simulate a wide range of generic systems. The L-J potential was adopted in a simple pair-wise formula as shown below

*Atomistic Simulation of Severely Adhesive Wear on a Rough Aluminum Substrate DOI: http://dx.doi.org/10.5772/intechopen.94025*


**Table 1.**

control the temperature: *T*. So, there were a number of ways to realize it: (1) the simplest one was the velocity scaling method, which was simple but crude in the MD simulations [26]. (2) the Nosé-Hoover's method was more conceptually fundamental, but had an adjustable parameter of thermal inertia in practice [27]. For the (*NPT*) ensemble, Anderson [28] proposed an extended system method for a constant pressure MD. In this method, a term of "external piston" was added into the Lagrange functional for adjusting the value of external pressure. In another way, Parrinello and Rahman [29] proposed "a variable cell constant MD scheme" which allowed the simulation box to change its shape as well as its size. This method, so far, is the most general constant pressure method in the MD simulations. The (*μVT*) is very useful for an open system: in this ensemble, the total number of particles: *N*

*Tribology in Materials and Manufacturing - Wear, Friction and Lubrication*

Traditionally, the total potential energy of a system *Vtot* in the MD simulations was calculated using empirical potentials. There have been many kinds of models like pair-wise potentials: Lennard-Jones or Morse potentials; multi-body interactions [26], etc. In early 1980s, M.S. Daw and M.I. Baskes [18, 19] proposed a model for semiempirical potential: *the embedded-atom method* (EAM) which reflected the manybody effect in materials. Generally, this model was written as two following terms

> *Fi <sup>ρ</sup><sup>i</sup>* ð Þþ <sup>1</sup> 2 X *i*, *j*ð Þ 6¼*i*

*<sup>ρ</sup><sup>i</sup>* <sup>¼</sup> <sup>X</sup> *j*ð Þ 6¼*i*

where *rij* is the distance between atoms*i* and *j*. In Eq. (2), on the right-hand side, the first term reflects a many-body effect in nature, meaning to embed ionic-cores into electron gas, so the *Fi*(*ρi*) was termed the embedding function; the second term represents the screening Coulombic repulsion among ionic-cores, which is a sum of pair-wise interactions. The total atomic-charge density *ρ<sup>i</sup>* at the position *r<sup>i</sup>* can be expressed as

*f <sup>j</sup> rij*

where the *ρ<sup>i</sup>* was approximate to a sum of individual atomic-charge density *fj* around site *i* neighbors, which was opposed to true charge distributions that resulted from the self-consistent *ab-initio* calculations. During past four decades, there have been several fitting techniques to successfully constitute the EAM model, among which a particularly reliable method created by Adams *et al* was developed by fitting to a large database of density functional calculated forces and experimen-

In this work, since we were primarily interested in the wear deformation on an

Al-substrate, we chose a reliable aluminum EAM potential developed by Liu, Ercolessi and Adams through the force-matching method [31]. This potential has proven reliable for many types of bulk and surface simulations [20, 31, 32]. Also, since little deformation was assumed to occur in the contact tool surface (steel roller surface), we used a simple L-J potential with a very high bond strength to describe the hard-tip (the LJ-tip, hard-asperity). Similarly, another simple L-J potential was applied to the interaction between an Al-asperity and the hard-tip, in which the strength of inter-asperity bonding would vary from weak to strong in order, so as to simulate a wide range of generic systems. The L-J potential was adopted in a simple

*φ rij*

� �, (2)

� �, (3)

will not be conserved. Regarding this, see Ref. [30] for details.

*<sup>E</sup>*tot <sup>¼</sup> <sup>X</sup> *i*

tal data, a so-called "*the force-matching method*," see Ref. [20].

pair-wise formula as shown below

**302**

**2.3 Inter-particle potentials**

*Parameters of the Lennard-Jones potentials for interactions between an Al-asperity and a hard-tip (LJ-tip).*

$$V(r) = 4\varepsilon \left[ \left( \frac{\sigma}{r} \right)^{12} - \left( \frac{\sigma}{r} \right)^{6} \right],\tag{4}$$

where *r* was the distance between two atoms, *ε* and *σ* were parameters corresponding to the bond strength and the bond length between two atoms, respectively. **Table 1** provides relevant fitting parameters of those L-J potentials.

### **2.4 An implement simulation package: LAMMPS**

*The Large-scale Atomic/Molecular Massively Parallel Simulator* (The LAMMPS) is a molecular dynamics package from the Sandia National Laboratories (see http://la mmps.sandia.gov/), to make use of the MPI for parallel communication. The parallel algorithm for the LAMMPS was a force-decomposition method in which a subset of pair-wise force computations was assigned to each processor. To improve the computational efficiency, the LAMMPS used neighbor lists to keep tracking particles nearby, which were optimized for systems with particles that were repulsive at short distances, so that the local density of particles never became too dense. The LAMMPS is a free software with open-source, distributed under the terms of the GNU General Public License. Till now, the LAMMPS is particularly efficient (in a parallel computing sense) to systems whose particles fill a 3D rectangular box with approximately uniform density.

## **3. Simulation procedures**

#### **3.1 Geometry constructions**

**Figure 1** shows schematic models for the MD simulations. They consisted of a hemispherical hard-tip (the LJ-tip) with 4440 L-J atoms, plus one slab with a sinusoidal asperity totally with 45,299 Al atoms (the Al-substrate). **Table 2** provides the geometric information for the Al-substrate and the hard-tip at 0 K, both of which were perfect FCC single crystals.

#### **3.2 Constraints in the MD simulations**

These MD simulations were carried out through the LAMMPS which may apply the EAM and the L-J potentials to pure and alloy metal systems [10]. In each of these simulations, the lattice constant (*a*0*)* of the Al bulk was determined at each desired temperature by the Hoover's thermostat method [30]. And then, the simulation system was constructed by an appropriate *a*<sup>0</sup> equilibrated for approximately 20,000 time steps (a time step = 0*.*001 ps) at one desired temperature. Bottom edge layers of the Al-substrate were fixed to prevent motions of the substrate during the whole MD simulations. Uppermost layer of the LJ-tip was constrained to move at a

did not consider any other replicates or blocking because they would not offer additionally valuable information due to the nature of computer simulations. So the chosen factors, their levels and their central points are listed in **Table 3**. In this Table,*T*<sup>I</sup> = 100 K, 400 K and 700 K; *V*<sup>I</sup> = 1*.*00 Å/ps, 5.50 Å/ps and 10.00 Å/ps; *O*<sup>I</sup> = 1*.*5 *a*0, 2*.*5 *a*<sup>0</sup> and 3*.*5 *a*0; and *D*<sup>I</sup> = 0*.*20 eV, 0.65 eV and 1.10 eV. The velocities (*V*I) were corresponding to 100 1000 m/s, which were relevant to the surface edge of steel roller and some other forming processes; these high speeds were also chosen because they were more computationally efficient to the MD simulations. Factors that were held fixed in the DOE analyses: crystal defects (single crystals with no defects), crystal orientations, the LJ-tip moving direction, the MD model size and geometry, the LJ-tip geometry, and the contact load, etc. So totally, 17 MD simulations were carried out for different combinations of four selected factors, and with combinations chosen through the software of DesignExpertTM Version 6 [33].

**Factor Variable Data type Low () Central (0) High (+)** *A T*<sup>I</sup> (K) numerical 100 400 700 *B V*<sup>I</sup> (Å/ps) numerical 1.00 5.50 10.00 *C O*<sup>I</sup> (Å) numerical 1.5 *a*<sup>0</sup> 2.5 *a*<sup>0</sup> 3.5 *a*<sup>0</sup> *D D*<sup>I</sup> (eV) numerical 0.20 0.60 1.00

*Atomistic Simulation of Severely Adhesive Wear on a Rough Aluminum Substrate*

Since the wear rate is defined as the loss of materials from a rough substrate surface due to an interaction of the surface with its contacting environment, according to this, we chose the total number of Al atoms removed from the

During a typical MD simulation of asperity-asperity shear, three different simulation stages took place: contact of two asperities, plowing of the LJ-tip through the Al-asperity, and final necking/fracture of the Al-asperity, as depicted in **Figure 2**. At the first stage, top of the LJ-tip impacted the Al-asperity, leading to the local heating, adhesion and plastic deformation at the contact area between two asperities, which was generally the region of maximum heat generation. At the second stage, the LJ-tip plowed through the Al-substrate, forming an Al neck to glide along a favorable slip system: . Finally, at the third stage, the Al neck was stretched and fractured, resulting in some Al atoms being removed from the Al-substrate. The extent of the Al necking was very sensitive to the *V*<sup>I</sup> and the *T*I. However, at the third stage, if the *D*<sup>I</sup> reached below a critical value (approximately 0.04 eV), the removed Al atoms would slip off the LJ-tip surface. And then they would return to

Furthermore, occurrence of brittle or ductile fracture of the Al substrate during the MD simulations was observed to depend primarily upon the *V*<sup>I</sup> and the *T*I. That was, if the *V*<sup>I</sup> was high but the *T*<sup>I</sup> was low, there was very little or no elongation during the Al necking, and the final fracture of the Al neck was brittle. Conversely,

Al-asperity during asperity-asperity shear as the response variable.

the Al residual substrate, resulting in no net removal of Al atoms [16].

**3.4 Wear rate as a response variable**

*Four selected factors and their levels in the DOE analyses.*

*DOI: http://dx.doi.org/10.5772/intechopen.94025*

**4. Results and discussions**

**4.1 Wear rate**

**305**

**Table 3.**

#### **Figure 1.** *The MD simulation models for the Al-substrate and the LJ-tip.*


#### **Table 2.**

*Geometric information in the MD simulations.*

constant velocity along the *x*-direction (translational motion parallel to the Al slab surface), with no forces acting on this layer. All the MD simulations of asperityasperity shear were performed at the constant energy (except for the fixed atoms), which allowed natural and realistic heat generation and diffusion due to formation of adhesive bonding and mechanical deformation in the contact area between two asperities.

### **3.3 Factors selected for design of experiments**

Design of experiments (DOE) is a method which may be applied to analyses for experimental data, so that the relations of different selected factors (such as the strength of asperity–asperity bond) with response variables (such as the wear rate) can be determined. This method is widely applied in different fields to help researchers understand the factors which impact experimental processes most, so as to improve the desired experimental results [33].

During the MD simulations, the wear rate of aluminum was defined as the number of aluminum atoms removed from the Al-substrate, and was dependent upon many possibly significant factors. In order to get a better understanding of the wear process, some initial screening simulations were fulfilled to determine the most important factors and the range of these factors for investigation. Based upon the screening results, four factors were believed the most important ones: the interasperity bonding (*D*I), the impact velocity (*V*I) of the LJ-tip toward the Al-asperity along *x*-direction, the starting temperature of the MD system (*T*I), and the geometry overlap between two asperities (*O*I), see **Table 3**. The selected design technique was a so-called "*The 24 full factorial design*" with one central point for each factor (the mid-point of the range) in the Design Of Experiment (DOE). In this design, we *Atomistic Simulation of Severely Adhesive Wear on a Rough Aluminum Substrate DOI: http://dx.doi.org/10.5772/intechopen.94025*


**Table 3.**

*Four selected factors and their levels in the DOE analyses.*

did not consider any other replicates or blocking because they would not offer additionally valuable information due to the nature of computer simulations. So the chosen factors, their levels and their central points are listed in **Table 3**. In this Table,*T*<sup>I</sup> = 100 K, 400 K and 700 K; *V*<sup>I</sup> = 1*.*00 Å/ps, 5.50 Å/ps and 10.00 Å/ps; *O*<sup>I</sup> = 1*.*5 *a*0, 2*.*5 *a*<sup>0</sup> and 3*.*5 *a*0; and *D*<sup>I</sup> = 0*.*20 eV, 0.65 eV and 1.10 eV. The velocities (*V*I) were corresponding to 100 1000 m/s, which were relevant to the surface edge of steel roller and some other forming processes; these high speeds were also chosen because they were more computationally efficient to the MD simulations. Factors that were held fixed in the DOE analyses: crystal defects (single crystals with no defects), crystal orientations, the LJ-tip moving direction, the MD model size and geometry, the LJ-tip geometry, and the contact load, etc. So totally, 17 MD simulations were carried out for different combinations of four selected factors, and with combinations chosen through the software of DesignExpertTM Version 6 [33].

### **3.4 Wear rate as a response variable**

Since the wear rate is defined as the loss of materials from a rough substrate surface due to an interaction of the surface with its contacting environment, according to this, we chose the total number of Al atoms removed from the Al-asperity during asperity-asperity shear as the response variable.

### **4. Results and discussions**

#### **4.1 Wear rate**

constant velocity along the *x*-direction (translational motion parallel to the Al slab surface), with no forces acting on this layer. All the MD simulations of asperityasperity shear were performed at the constant energy (except for the fixed atoms), which allowed natural and realistic heat generation and diffusion due to formation of adhesive bonding and mechanical deformation in the contact area between two

**Component Shape Orientation Lattice (0 K, Å) Atom numbers** the LJ-tip Hemisphere FCC 4.009 4440 the Al-asperity Sinusoid FCC 4.032 4299 the Al-slab Cubic FCC 4.032 41,000

Design of experiments (DOE) is a method which may be applied to analyses for experimental data, so that the relations of different selected factors (such as the strength of asperity–asperity bond) with response variables (such as the wear rate)

researchers understand the factors which impact experimental processes most, so as

During the MD simulations, the wear rate of aluminum was defined as the number of aluminum atoms removed from the Al-substrate, and was dependent upon many possibly significant factors. In order to get a better understanding of the wear process, some initial screening simulations were fulfilled to determine the most important factors and the range of these factors for investigation. Based upon the screening results, four factors were believed the most important ones: the interasperity bonding (*D*I), the impact velocity (*V*I) of the LJ-tip toward the Al-asperity along *x*-direction, the starting temperature of the MD system (*T*I), and the geometry overlap between two asperities (*O*I), see **Table 3**. The selected design technique was a so-called "*The 24 full factorial design*" with one central point for each factor (the mid-point of the range) in the Design Of Experiment (DOE). In this design, we

can be determined. This method is widely applied in different fields to help

asperities.

**304**

**Figure 1.**

**Table 2.**

**3.3 Factors selected for design of experiments**

*The MD simulation models for the Al-substrate and the LJ-tip.*

*Tribology in Materials and Manufacturing - Wear, Friction and Lubrication*

*Geometric information in the MD simulations.*

to improve the desired experimental results [33].

During a typical MD simulation of asperity-asperity shear, three different simulation stages took place: contact of two asperities, plowing of the LJ-tip through the Al-asperity, and final necking/fracture of the Al-asperity, as depicted in **Figure 2**. At the first stage, top of the LJ-tip impacted the Al-asperity, leading to the local heating, adhesion and plastic deformation at the contact area between two asperities, which was generally the region of maximum heat generation. At the second stage, the LJ-tip plowed through the Al-substrate, forming an Al neck to glide along a favorable slip system: . Finally, at the third stage, the Al neck was stretched and fractured, resulting in some Al atoms being removed from the Al-substrate. The extent of the Al necking was very sensitive to the *V*<sup>I</sup> and the *T*I. However, at the third stage, if the *D*<sup>I</sup> reached below a critical value (approximately 0.04 eV), the removed Al atoms would slip off the LJ-tip surface. And then they would return to the Al residual substrate, resulting in no net removal of Al atoms [16].

Furthermore, occurrence of brittle or ductile fracture of the Al substrate during the MD simulations was observed to depend primarily upon the *V*<sup>I</sup> and the *T*I. That was, if the *V*<sup>I</sup> was high but the *T*<sup>I</sup> was low, there was very little or no elongation during the Al necking, and the final fracture of the Al neck was brittle. Conversely,

**4.3 Plastic deformation during asperity-asperity shear**

*DOI: http://dx.doi.org/10.5772/intechopen.94025*

*Atomistic Simulation of Severely Adhesive Wear on a Rough Aluminum Substrate*

**Figure 3**.

**Figure 3.**

**307**

**4.4 Thermal analysis**

using the following equation:

temperature profiles were calculated by

It was well known that, during the wear process, severe temperature fluctuations could result in major changes of mechanical properties. That was, during a higher temperature region, moduli and yield strength of metals could usually decrease, so the localized plasticity would increase and the welding could even occur if a critical temperature was reached [35]. It was found that, near the contact area of two asperities, the Al neck was deformed amorphously under very high stresses and temperatures. In this area, linear motion of debris along the sliding direction was transformed into thermally random atomic motions. Therefore, the higher the *V*I, the much higher the temperature profiles in the contact area became, so a thin and soft/liquid like layer may form. As a result, the deformed Al neck would behave like a viscous liquid under very high temperatures and stresses [36]. When at a very high *V*<sup>I</sup> (= 10*.*0 Å/ps), amorphous plasticity became the major deformation mechanism. However, at a very low *V*<sup>I</sup> (= 1*.*00 Å/ps) and other lower *T*I, *D*<sup>I</sup> and *O*I, in addition to amorphous deformation at the contact area, dislocation cores were identified by using the evaluation of the centrosymmetry parameter [10], so they were found to emit into the Al-substrate from the high temperature region (amorphous deformation region) along a favorable system 111 ð Þ <sup>101</sup> � �, see

Thermal distributions from four different MD simulations are shown in **Figures 4** and **5**, which give insight into heat generation and heat transfer during asperity-asperity shear. Temperature profiles of the Al-substrate were calculated by

*n kBTi* <sup>¼</sup> <sup>1</sup>

*Amorphous deformation of the Al neck and emission of dislocation cores in the Al-substrate.*

2 X *k*

where *mk*,*Ti* and *v<sup>k</sup>* were mass, temperature, and velocity for atom *i* and *k*, respectively. *kB* was the Boltzmann constant, and *n* was the number of atoms for the Al substrate and the LJ-tip within a sphere of about 27 Å in diamond at a point *i* considered [16]. For the moving LJ-tip and the Al atoms removed by the LJ-tip, the

*mk*v2

*<sup>k</sup>*, (5)

3 2

**Figure 2.**

*Three stages of MD simulation for asperity-asperity shear: (a) the LJ-tip contact; (b) the LJ-tip plowing; (c) the Al necking and fracture.*

if the *V*<sup>I</sup> was low while the *T*<sup>I</sup> was high, the Al neck would be deformed and elongated more, and the final fracture of the Al neck was more ductile.

#### **4.2 Effects of four selected factors**

Outputs of the MD simulations indicated that the number of Al atoms removed from the Al-substrate (wear rate) varied from 262 to 3144, depending upon different factors in the MD simulations. Analyses for these data indicated that, increasing the *D*<sup>I</sup> and the *O*<sup>I</sup> would increase the wear rate mostly, increasing the *T*<sup>I</sup> would just slightly increase the wear rate, whereas raising the *V*<sup>I</sup> exhibited a weak inverse correlation with the wear rate. In details, (1) if the *D*<sup>I</sup> became stronger, two asperities would adhere together via solid–liquid welding in the contact area, and more bonding states would occur along with more heat generation to increase temperature profiles in the contact area. So, a stronger *D*<sup>I</sup> may result in more removal of Al atoms. Due to thermal diffusion, temperature profiles in other areas of two asperities were also increased; (2) if enlarging the *O*<sup>I</sup> which determined the contact area and hence controlled the volume of Al atoms being plowed by the LJ-tip, the deformation of the Al-substrate would increase. And then, it resulted in a higher wear rate. Komanduri *et al* also reported similar results in their studies [9]; (3) if increasing the *T*I, dislocations in the Al-substrate can move and glide more easily through the elevated temperature region, resulting in large plastic deformation, i.e., the transformation from the brittle fracture (a small Al necking) at lower temperatures to the ductile fracture at higher temperatures can be easily observed; (4) it has found that the *V*<sup>I</sup> would play a minor inverse correlation role in the wear rate. This could be due to the increase of strain rate along with the rise of the *V*I, which decreased the ductility of materials so that the wear process on the Al-substrate may undergo less plastic deformation before fracture. As discussed earlier, more plastic deformation at the stage of the LJ-tip plowing may enlarge the area of adhesion. Therefore, when less plastic deformation took place, fewer Al atoms were removed by the LJ-tip. Similar experiments on dry-sliding wear of Al-Si alloys indicated that the coefficient of wear in these alloy systems was highly dependent upon the disc speed: at a faster disc speed (0.356 m/s), the wear rate was found to be low or moderate; While at a slower speed (0.089 m/s), the wear rate increased dramatically [34]. So, it should be noticed that, in experiments when the *V*<sup>I</sup> increased, more asperity-asperity collisions could take place, whereas in our simulation, only two single asperities were simulated. Thus when comparing with experimental observations, one would have to consider both the damage per asperity and the increased number of two interacting asperities.

*Atomistic Simulation of Severely Adhesive Wear on a Rough Aluminum Substrate DOI: http://dx.doi.org/10.5772/intechopen.94025*
