Relevance of computation techniques in materials development – a review

Abstract

Experimental investigation was the sole technique in the early years of material science and engineering. High investigation cost and delay in timely delivery of end products had militated against experimental technique. The development of quantum and statistical mechanics led to a powerful computation technique that had effectively complement experimental investigation efforts. The computation technique has predicted a number of new materials, with some already synthesized. The use of computation techniques cuts across all areas of materials science and engineering. The capabilities of available computation techniques are reviewed with emphasis on strong intermetallic compounds.

Keywords: ab initio, molecular dynamics, ductile, density of states, elastic constants