物理学报2017，Vol.66Issue(1)：263-271,9.DOI:10.7498/aps.66.016103
Al和O间隙原子对α-Al2O3热力学性质影响的第一性原理计算
Effects of the doping of Al and O interstitial atoms on thermodynamic properties of α-Al2O3: first-principles calculations
摘要
Abstract
Al particles are widely used as a metal reductant in the thermite,and a native Al2O3 film always forms on the particle surface as a passivating oxide shell.The diffusions of Al and O atom through the oxide shell will influence the structure and thermodynamic properties of Al2O3,and thus the ignition process of the thermite.In this work,the thermodynamics properties of α-Al2O3,α-Al2O3 doped by Al iuterstitial atom and α-Al2O3 doped by O interstitial atom under high pressure and temperature are comparatively investigated by the first-principles calculations based on density-functional theory and quasi-harhmonic Debye model.The effects of the doping of Al and O interstitial atoms on the thermodynamic properties of α-Al2O3 are discussed.The results indicate that the doping of the Al and O interstitial atoms will reduce the bulk modulus,and increase the volume thermal expansion coefficient and constant volume heat capacity of α-Al2O3.Therefore,the diffusions of Al and O atom will make the oxide shell more ductile,and adverse to the spallation during the ignition of Al particles.关键词
间隙原子/热力学性质/α-Al2O3/第一性原理Key words
interstitial atoms/thermodynamic properties/α-Al2O3/first-principle引用本文复制引用
黄鳌,卢志鹏,周梦,周晓云,陶应奇,孙鹏,张俊涛..Al和O间隙原子对α-Al2O3热力学性质影响的第一性原理计算[J].物理学报,2017,66(1):263-271,9.基金项目
Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant No.11502244).国家自然科学青年科学基金(批准号:11502244)资助的课题. （Grant No.11502244）
