First principles and molecular dynamics studies of ferroelectric and metallic single crystals

来源 :US-China NSF Workshop and Summer Institute of Bio-and Nano-M | 被引量 : 0次 | 上传用户:philipsyin
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  Due to continuing advances in computer technology in the last several decades, atomistic simulation has developed rapidly in recent years and become a powerful tool to explore the macroscopic behavior of materials and, most importantly, the underlying mechanism.In this lecture, applications of first principles and molecular dynamics simulation to study the ferroelectricity of single crystal PbTiO3 and the nano-void growth in Cu are discussed.
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