Challenges in Rietvild Refinement and Structure Visualization in Ceramic Materials

**Chapter 12**

**Abstract**

Ceramics

Challenges in Rietveld Refinement

The most common and basic characterization in the field of material science is the almighty X-ray diffraction (XRD). In every institute, every research report and every manuscript, concerning material properties, the X-ray diffraction pattern is essentially found. Although the basis of these works relies on the fact that X-ray diffraction pattern was found to be matching with some structure in a database, the in depth significance of the various characteristic diffraction manifestations of various physical characters are rarely discussed. Most of the researchers (especially beginners) are either not aware of the prowess of X-ray based characterizations, or have not been introduced to it properly or may be sometimes they are not interested in its results at all. The decreased interest (later) in the results from such studies might be for not being productive enough for time spending or non-effectiveness in justifying the motivation of the work. The former two are more related to the availability and accessibility of study material for the development of core concepts. Most of the institutes always do not have access to the span-wide scientific literature and the researchers joining these institutions are partly affected. In this context the effective open-access and free availability of intech-open, it is prudent to at least attempt to accumulate, assimilated and aggregate the concepts related to X-ray diffraction in a single package. The chapter is an attempt in the path of this route.

**Keywords:** X-ray diffraction, space group, polyhedra, powder diffraction,

Much has been written and learnt about powder diffraction in last two decades. The journey that began in 1910 with the Bragg father-son duo publishing their first paper on crystal structure determination using ionization spectrometer, a century later there are still perks and connives that have not been widely explored [1–3]. The meticulous solution to the single crystal NaCl structure by the Braggs was achieved by solving symmetry equations for thousands of positions within a unit cell of unknown symmetry, without the help of modern computational prowess [3–8]. As Mike Glazer put it in very powerful words, "It was the gifted mind of Lawrence Bragg seeing symmetries in space and numbers that enabled them to reach a solution much quickly than anticipated" [3, 5]. In addition, W L Bragg's consideration of diffraction from crystals as merely reflections from crystal planes, simplified the theory around the structure determination considerably [9]. In just

Rietveld refinement, structure visualization

**1. Introduction**

**251**

and Structure Visualization in

*Touseef Ahmad Para and Shaibal Kanti Sarkar*
