Materials Design of New Nb3AlN Ternary Ceramic
Using the plane waves ultra-soft pseudo-potential technique based on the density functional theory (DFT),some basic properties of Nb3AlN were simulated,such as ground electronic states and thermodynamic performances.The simulation results showed that the properties of Nb3AlN were similar to that of metal,with good electrical conductivity and thermal conductivity.The heat capacity increased with increasing temperature and decreasing pressure.The Grüneisen parameter γ increased with increasing temperature,and decreased non-linearly as the pressure climbed up.The Debye temperature was influenced by temperature and pressure,which decreased with increasing temperature and climbed up with the increasing pressure rapidly.The simulation results of the relationship between Gibbs free energy and temperature showed that the synthesis of Nb3A1N through appropriate process was possible.
First-principles method electronic structure thermodynamic properties
Han Wenbo Gao Jiaxing Zhang Jihong
Materials Science and Engineering Postdoctoral Research Station, Harbin Institute of Technology, Har Center for Composite Materials, Harbin Institute of Technology, Harbin 150001, China Mudanjiang Jingangzuan Boron Carbide Co..Ltd, Mudanjiang 157009, China
国际会议
上海
英文
26-26
2012-10-19（万方平台首次上网日期，不代表论文的发表时间）