关键词: 间隙原子/
热力学性质/
-Al2O3/
第一性原理
English Abstract
Effects of the doping of Al and O interstitial atoms on thermodynamic properties of -Al2O3:first-principles calculations
Huang Ao1,Lu Zhi-Peng1,2,
Zhou Meng1,
Zhou Xiao-Yun1,
Tao Ying-Qi1,
Sun Peng1,
Zhang Jun-Tao1,
Zhang Ting-Bo1
1.Department of Mathematics and Physics, Officers College of CAPF, Chengdu 610213, China;
2.Institute of Chemical Materials, China Academy of Engineering Physics(CAEP), Mianyang 621900, China
Fund Project:Project supported by the Young Scientists Fund of the National Natural Science Foundation of China（Grant No. 11502244).Received Date:11 July 2016
Accepted Date:16 October 2016
Published Online:05 January 2017
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 -Al2O3, -Al2O3 doped by Al interstitial atom and -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 -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 -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.
Keywords: interstitial atoms/
thermodynamic properties/
-Al2O3/
first-principle
