First-principle Study of the Influence of La-dopedon the Thermal Properties of AgSnO2Contact Material
According to the influence of La atom doping on the thermal properties of AgSnO2 contact materials,the theoretical calculations are carried out by density functional theory, first principle and CASTEP software.The formation energy, phonon spectrum, phonon state density and partial wave state density and related thermodynamic parameters of the SnO2 crystal before and after doping are obtained., and theoretical analysis of each calculation result and curve.The results show that the doped system has good forming ability.Combined with the phonon spectrum curve, when the doping concentration is 25%, the phonon spectrum does not show a virtual frequency, and the crystal can exist stably.Through the analysis of density of states and the density of partial wave states, La atoms and O atoms have a strong coupling effect, which effectively stimulates the activity of O atoms, which increases the number of molecules participating in motion, that is, the heat capacity is significantly improved compared with the undoped system.The doping of La makes the entropy,free energy and enthalpy curveof the SnO2 crystal become steep, that is, the chaos of the system increases,the free energy of the crystal decreases, and the absorbed heat increases, which improves the recovery ability of the crystal.
first principle La-doped SnO2 vibration property thermodynamic property
Ling Chen Jingqin Wang Shaoqi Sun
State Key Laboratory of Reliability and Intelligence of Electrical Equipment,Hebei University of Technology, Tianjin 300130,China
国际会议
江苏苏州
英文
176-181
2019-11-04（万方平台首次上网日期，不代表论文的发表时间）