First Principles Investigation of Point Defect and Ordering Behavior in Alloys and Intermetallicsx

摘要

Many properties of material, such as optical, magnetic, electrical and even mechanical properties, correlated strongly with the point defect and ordering behavior of alloys, either directly or through their influence on the line defect, such as dislocation, or planar defects, such as grain boundary, anti-phase boundary and stacking fault, etc. In this paper, we review the recent progress on the first principles investigation of the alloying effects of elements, site occupation behavior of alloying elements in ordered intermetallic compounds, the short range and long range ordering in alloys and compounds and its influence on some properties, mostly our own results on the structural materials.