期刊论文

Li, Ruilian

英文

Current Applied Physics

1567-1739

2018

18

2

183-190

10.1016/j.cap.2017.12.003

This work is financially supported by the National Nature Science Foundation of China ( 51501063 , 51301066 , and 51371080 ), the Natural Science Foundation of Hunan Province (No. 14JJ2080 ), and the Talents Foundation of Hunan Agricultural University (No. 14YJ04 ). The authors are thankful for the computational resource provided by the National Supercomputer Center in Changsha, China.

本校为第一且通讯机构

This study aims at characterizing the interstitial Oxygen (O) behaviors in the Vanadium (V) Alloy by means of the first-principles calculations. For this, the interations between vacancy (Vac) and O interstitil atom are studied in detail to obtain the binding energies and stable structures of the complexes. It can be seen that monovacancy binding with two O atoms occupied the opposing octahedral stie are particularly stable, and is liable to form VacO2 cluster in the V alloys. According to the mass action analysis, the predicted temperature dep...