Computational Materials Science: The Era of Applied Quantum Mechanics

SEP 01, 1999

The properties of new and artificially structured materials can be predicted and explained entirely by computations, using atomic numbers as the only input.

DOI: 10.1063/1.882840

Jerzy Bernholc

For many centuries, materials were discovered, mined, and processed in a largely serendipitous way. However, the characterization of the atom and the progress made in x‐ray diffraction during the early years of this century started a quest for a theory of materials in terms of their atomic constituents. Later decades saw scientists developing many qualitative and semi‐quantitative models that explained the principles of atomic cohesion and the basic properties of semiconductors, metals, and salts. Considering their simplicity, some of the models were surprisingly accurate and led to remarkable progress. However, for most materials of current interest, the interatomic interactions are intricate enough to require fairly elaborate models. Fortunately, we are entering an era in which high‐performance computing is coming into its own, allowing true predictive simulations of complex materials to be made from information on their individual atoms.

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More about the Authors

Jerzy Bernholc. North Carolina State University in Raleigh.