Abstract:
In materials science, there is a constant quest to discover new materials. The
discovery of novel advanced materials feeds technological innovation. For example,
one might hope to nd a new material that is harder than diamond, or which shows
more electroconductivity than copper or silver. Until now, to develop or identify a
material with desired properties, this has occurred either by accidental discoveries or
by a process of trial and error. Both these methods are not e cient or scienti cally
satisfactory. Therefore it is desirable to replace this by a program of rational materials
design.
Experiments play an important role in designing new materials. However, experiments
are often time-consuming, expensive, and require a signi cant amount of
manpower. These factors involve a lot of uncertainty and limitations in the discovery
of materials.
Computer simulations are another way to design materials. Since the experimental
techniques have some incompleteness or limitations, in order to understand the properties
of the materials more fundamentally or in a detailed manner, modern materials
research often requires close integration between computation and experiments.
