**9. Conclusion**

Amorphous and liquid systems structure for Fe, Pd, Zr, Ta, Si with presence and absence of Hydrogen atoms had been researched by means of x-rays diffraction and molecular dynamic methods. Strong affect of H atoms to amorphous matrixes Fe-Ni-Si-b-C-P, Pd-Si and Ni-Zr structure had been obtained.

Observed RDF changing at Hydrogen presence had been revealed in better resolution of the close and distant maxima could indicate to stable hydride bonds like Pd-H, Si-H, Zr-H formation.

Calculated by MD model Hydrogen diffusion constants increase on H concentration and hydride forming element presence in alloy (system Ni-Zr-H). Not only amorphous alloy

Molecular Dynamic Simulation of Short Order and

(1988). Vol.99. No.2, pp. 457-462

(1975). Vol. 116. Issue 3. pp. 385-412.

*researches"(rus.)*. Moscow, pp. 27-28.

pp. 328 – 338.

pp. 267-273

pp.25-26.

286 (2009) pp.149-154

*materialov*. (2002). No. 2. pp. 40-48

pp. 1537-1540

Hydrogen Diffusion in the Disordered Metal Systems 305

Kichheim, R.; Szokefalvi-Nagy.; Stolz, A. & Spelling, A. (1985). Hydrogen in deformed and

crystalline palladium. *J. Non-Cryst. Solids*. (1985). Vol. 70. No.2. pp. 323-329 Kircheim, R. et al. (1988). Hydrogen in amorphous and nanocrystalline metals. *Mat. Sci. Eng.*

Kuznetsov, V.; Loginova, R.; Ovsyanikov, M. & Postnikov, V. (1968). *Growth and structure processes of mono-crystal Semiconductors.* Part I. Nauka. (1968). Novosibirsk. Russia. Lifshits, A. (1976). Interaction of the membranes with nonequilibrium gases in the case of

Lindt, K.; Muhachev, A.; Shatalov, V. & Kotsar, M. (1999). Perfection of process of calcium-

Mimura, К.; Lee S. & Isshiki M. (1995). Removal of alloyng elements from zirconium alloys

Morozov, A.; Isaev, E. & Vekilov, U. (2006). *Fizika tverdogo tela (rus.).* (2006). Vol. 48. Issue 9.

Pastukhov, E.; Sidorov, N.; Belyakova, R. & Polukhin, V. (1988). Hydrogen affect to electric

Pastukhov, E.; Vatolin, N. & Lisin, V. et. al. (2003). *Diffractsionnie issledovaniya stroeniya* 

Pastuchov, E.; Sidorov, N. & Chentsov, V. (2007). Diffusion permeability of hydrogen in

Pastukhov, E.; Sidorov,V.; Polukhin, V. & Chentsov, V. (2009). Short Order and Hydrogen

Pastukhov, E.; Vostrjakov, A.; Sidorov,V.; & Chentsov, V. (2010). Molecular Dynamic

Pogrebnyak, A.; Kulmentyeva, O. & Kshnyakin, V. et. al. (2002). Strengthening and mass

Polukhin, V.; Pastukhov, E. & Sidorov, N. (1984). Structure of Pd1-xSix and Fe1-xPx alloys in liquid and amorphous states. *Phizika metallov i metallovedenie (rus.),* Vol.57, No.3, pp. 621-624.

Polukhin, V. & Vatolin, N. (1985). *Modelirovanie Amorfnih Metallov (rus.),* Nauka, Moskow, USSR

Field. *Defect and Diffusion Forum*. Vols.297-301 (2010) pp.193-196

*visokotemperaturnix Rasplavov*. UrO RAN. Ekaterinburg. Russia.

amorphous palladium – silicon (Pd80Si20) compared to hydrogen in deformed and

adsorption with dissociation. *JTF (Jurnal Teoreticheskoy Fiziki (rus.)).* Vol.46, No.2,

thermal reduction of Zirconium tetra-fluoride. *Voprosi atomnoy nauki i tehmiki. Seriya «Fizika radiatsionnih povrejdeni I radiatsionnoe materialovedenie».* (1999). No. 2. pp. 3-8 Maeda, K. & Takeuchi, S. (1979). Geometrical characterization of Computer Constructed Metallic Amorphous Structure *Techn.,Rep. ISSP(a)*. (1979). No.54. pp.1-17 Maksimov, E. & Pankratov, O. (1975). Hydrogen in metals. *Uspehi fizicheskih nauk. (UFN).*

by hydrogen plasma-arc Melting. *Journal of Aloys and Compounds.* (1995). Vol. 221.

resistance of amorphous films Pd-Si and Fe-B in crystallization temperature interval. *Abstracts of III Vsesouznoy conference "Problems of amorphous metallic alloys* 

amorphous Fe-Ni-Si-B-C-P alloy The optimization of the composition, structure and properties of metals, oxides, composites, nano-and amorphous materials. *Proceeding of the VII International Russia-Israeli Conference*, June 24-28, Jerusalem 2007, pp. 85-94. Pastukhov, E.; Sidorov N. & Chentsov, V. (2008). Hydrogen affect to short order structure of

liquid amorphous and crystal Silicon. *Proceedings of IX Russian seminar "Computer simulation of glasses and melts physical-chemical properties."* Kurgan. Russia. (2008).

Transport in Amorphous Palladium Materials. *Defect and Diffusion Forum.* Vols.283-

Calculation of Hydrogen and Iron Diffusion in molten Tantalum under Electric

transport in impulse-plasma-detonation of steel treatment. *Fizika i himiya obrabotki* 

component (Pd-Si-H) affects to H atoms mobility, but Hydrogen atoms can considerably change other components (Si) diffusion. Refining processes of the liquid high-melting metals, like Zr, Ta, containing Fe impurities can be analyzed by MD method for PAM and EBM melting technologies. The method gives opportunity to estimate limiting stage of process, electric field affect and Hydrogen presence in system to Fe diffusion constant in the melts.

The researches had been carried out with financial support of Minobrnayka. Federal contract 16.552.11.7017, science equipment of CKP "Ural-M" had been used.

#### **10. References**


component (Pd-Si-H) affects to H atoms mobility, but Hydrogen atoms can considerably change other components (Si) diffusion. Refining processes of the liquid high-melting metals, like Zr, Ta, containing Fe impurities can be analyzed by MD method for PAM and EBM melting technologies. The method gives opportunity to estimate limiting stage of process, electric field affect and Hydrogen presence in system to Fe diffusion constant in the melts.

The researches had been carried out with financial support of Minobrnayka. Federal

Ajaja, V.; Vugov, P. & Lavrinenko, S. et. al. (2002). Electron-beam melting of Titanium, Zirconium and Hafnium. *Voprosi atomnoi nauki I tehniki*. (2002). No. 6. pp. 95-99 Alder, B. & Wainwright, T. (1959). Studies in Molecular Dynamics. I. General Method - *J.* 

Avduhin, V.; Katsnelson, A. & Revkevich, G. (1999). Oscillatory phase transformations in the

Hydrogen saturation. *Vectnik Moscow Univercity* Ser.3 (1999). Vol.40. No.5. p.44. Belash, N.; Tatarinov, V. & Semenov, N. (2006). Complex alloying of Uranium in centrifugal

Brine, C. & Burton, Y. (1978). Icosahedral Microclusters. A Possible Structural Unit in Amorphous Metals. *Phys.Stat. Sol.(b).* (1978). Vol. 85. No.1. pp.393-402 Buffa, F.; Corrias, A.: Licheri, G.; Navarra, G. & Raoux, D. (1992). Short range structure of

Gordeev, V.; Popov, A. & Filikov, V.(1980). Structure of amorphous Silicon, obtained by

Gabis, I. (1997). Transfer of Hydrogen in the graphite films, amorphous Silicon and Nickel oxide. *Phizika* i tehnika *Poluprovodnikov*. 1997. Vol.31. No. 2, pp. 145-151. Geld, P.; Ryabov, R. & Mokhracheva. (1985). Vodorod I fizicheskie svoystva metallov I

Grashin, S.; Sokolov, U. & Gorodetsky, A. et. al. (1982). Hydrogen interaction with material of discharge tokamak chamber. *Preprint IAE (rus.)* No.3622/7. Moscow. 1982. Hafiuer, J.; Krajci, M. & Hausleitner, C. (1993). Methods in the determination of partial

Herst, D. (1962) Diffusion of fusion gas. Calculated diffusion from sphere taking into

Ivanova, V.; Balankin, A.; Bunin, I. & Oksogoev, A. (1994). *Sinergetica i fractali v* 

Кirchheim, R.; Sommer, F. & Schluckebier, G. (1982). Hydrogen in amorphous metals. *J. Acta* 

account trapping and return from the traps. *In CRRP -1124. Atomic Energy of Canada* 

*povrejdeni I radiatsionnoe materialovedenie».* (2006). No. 4. pp. 123-127

*Non-Cryst. Solids*, Vol.150. Issues 1-3, 2 November (1992). pp. 386-390 Filipovski, F. & Nasarenko, I. (1994). Method for removing suicide coatings in a medium of low-melting Metals. *Materials Science.* (1994).Vol.30. No.3. pp.368-370 Flynn, С. & Stoneham, A. (1970). Quantum Theory of Diffusion with Application to Light

Interstitials Metals. *Phys Rev* (1970). В1. pp. 3966-3978.

structure factors. *Scientific Publishing.* (1993). Singapore

*Inst. Conf*. Oct.-Nov., 1962, Balk River. pp. 129- 135

*materialovedenii*. Nauka. (1994).Moscow, Russia

*Metall.* (1982) Vol.30. No.6. pp. 1059-1068

splavov. Nauka. (1985), Moscow. Russia.

No.10, pp. 1733-1736.

initial relaxation stage of Pd-Er-H alloy *Crystallography* (1999), Vol.44. No.1.p.49; (1999). Non equilibrium phase transformations of oscillatory type in Pd-Er alloy, relaxing after

casting in Zirconium form. *Voprosi atomnoy nauki i tehniki. Seriya «Fizika radiatsionnih* 

mechanically alloyed amorphous Ni2Zr investigated anomalous X-ray scattering. *J.* 

high frequency ion-plasma spraying. *Izv. AN.USSR. Neorgan. materiali.* 1980. Vol.16.

contract 16.552.11.7017, science equipment of CKP "Ural-M" had been used.

*Chem. Phys.* Vol.31, No.2, pp. 459-469.

**10. References** 


Polukhin, V.; Vatolin, N.; Belyakova, R. & Pastukhov, E. (1985). Hydrogen affect to amorphous Iron distribution function from molecular dynamic simulation. *Dokladi AN SSSR (rus.)*. Vol.287, No.6, pp. 1391-1394.

**15** 

*Japan* 

Takashi Tokumasu

*Institute of Fluid Science, Tohoku University* 

*Katahira, Aoba-ku, Sendai, Miyagi* 

**Molecular Simulation of Dissociation** 

**Phenomena of Gas Molecule on Metal Surface** 

Dissociative adsorption phenomena often occur in various fields of engineering, such as oxidation-reduction reactions, cleaning, adhesion, plating, plasma etching, sputtering, and tribology. These phenomena that involve surface reactions have attracted much attention and are analyzed both experimentally and numerically. However, when the surface has structures on the molecular scale, and the scale is not small enough compared to the system, the characteristics of a surface reaction cannot be sufficiently expressed macroscopically, for example by the rate equation. It is extremely difficult to analyze the characteristics of a nanoscale system experimentally due to the scale. Therefore, analysis by numerical calculation, in which the system structure and its electronic state are treated

To analyze the surface reaction of these systems accurately, it is necessary to solve the electronic state by the first principle calculation based on quantum mechanics and to then obtain the energy state. The Molecular Orbital (MO) method is most accurate one. However it takes much calculation time and it is impossible to analyze the dissociation phenomena of gas molecule on metal surface because metal has many electrons. Recently, density functional theory (DFT) is one of the most commonly used methods for this process (Parr & Yang, 1989; Satoko & Onishi,1994). Based on the theory that the state of a system is expressed by the functional of the density distribution of the electron, this method can calculate a system state faster than methods that calculate the wave functions of each electron like MO. In the process of surface reaction analysis, this method is applied in various situations, such as specifying the reaction paths from the potential energy surface obtained by the method and calculating the reaction probability at the surface by the value of the absorption/activation energy and the transition state theory (Steinfeld et al., 1989). However, the effects of the motion of gas molecules impinging on the surface and the motion of surface atoms on the surface reaction cannot be considered because this method is applied under the assumption that the temperature is 0 K (fixed atom). , In order to analyze the flow dynamics, including the surface reaction, accurately, a method that considers the interaction between the electronic state of the system and the motion of atoms or molecules

**1. Introduction**

comprehensively, is more effective.

for which the time/space scale is distant, must be used.

