西北师范大学学报（自然科学版）2016，Vol.52Issue(4)：27-31,5.DOI:10.16783/j.cnki.nwnuz.2016.04.007
Cr2AlC 中空位相关属性及电子结构的第一性原理研究
First principles study of the vacancy effect on the structure and electronics properties of Cr2AlC
摘要
Abstract
The vacancy related properties and electronics structure of Cr2 AlC are investigated by first principles method . The Cr ,Al and C vacancy formation energies are 1.15 eV (Cr‐poor) ,-1.93 eV (Cr‐rich) ,2.02 eV (Al‐poor) ,-4.38 eV (Al‐rich)and 1.14 eV (C‐poor) ,-3.05 eV (C‐rich) , respectively . The results show that the Al vacancy formation energy is higher than the other two types of vacancy formation energy , w hich means that the Al vacancy is not the energetically most favorable in Cr 2 AlC . It is also noted that the Al vacancy concentration is the lowest at a specific temperatures . The DOS of Cr2 AlC shows that the Cr‐C covalent bond and the Cr‐Al metallic bond mainly co‐exist in Cr2 AlC . The conductivity is clearly decreased when the Al vacancy formed , owing to the formation of the Al2 O3 protective layer .关键词
Cr2AlC/第一性原理/空位/形成能/共价键Key words
Cr2 AlC/first principles/vacancy/formation energy/covalent bond分类
能源科技引用本文复制引用
彭飞..Cr2AlC 中空位相关属性及电子结构的第一性原理研究[J].西北师范大学学报（自然科学版）,2016,52(4):27-31,5.基金项目
国家自然科学基金资助项目 （）
