Electronic structure and energy of defects in metals and materials design

摘要

Quantum mechanics and its development give an impetus to materials science and modern technology. The various theoretical methods relating the electronic structure with the alloy design and the corresponding application researches show the quantum mechanics background of materials properties and the important role of the atomistic modelling in the development of materials science. The research of the electronic structure of alloys and defects marks essential progress of materials science, which laysa foundation of materials design. Quantum mechanics and statistical theory serve as important theoretical tools for correlating the effect of the impurity-defect complex, the composition choice and the evolution of matter structure with the macro-proterties of the complex material systems.