Quantum mechanics and mechanical properties: Towards twenty-first century materials

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Abstract
The use of materials with otherwise attractive properties is often limited by unacceptable mechanical performance. Fortunately, modern processing techniques are sometimes able to overcome such deficiencies, though a systematic and fundamental approach to materials development has yet to be devised. Recent advances in quantum-mechanical computational capabilities have fostered a growing number of applications that bear directly upon the mechanical properties of materials. After a brief discussion of the role of defect structures in mediating deformation behaviour, techniques for computing properties of solids within a quantum-mechanical framework are reviewed. Examples are cited where insight into macroscopic behaviour has been attained from the application of quantum-mechanical calculations to materials of technological importance.