Pb-Sn合金及Pb的热力学性质的第一性原理计算  

First principles calculations for the thermodynamic properties of lead-tin alloy and lead

作　　者：刘伟歧 强伟荣 黄整[2] LIU Wei-Qi;QIANG Wei-Rong;HUANG Zheng(Southwest Jiaotong University Hope College,Chengdu 610400,China;School of Physical Science and Technology,Southwest Jiaotong University,Chengdu 610031,China)

机构地区：[1]西南交通大学希望学院,成都610400 [2]西南交通大学物理科学与技术学院,成都610031

出　　处：《原子与分子物理学报》2022年第1期139-142,共4页Journal of Atomic and Molecular Physics

摘　　要：本文基于第一性原理的密度泛函理论(DFT)和密度泛函微扰理论(DFPT)方法,利用虚晶近似的计算方法研究了Pb-Sn合金的晶格结构、电子能带、声子能带及热力学性质,并用晶格能量差可与达到熔化温度时的振动能量相当的固-液相变机理研究了熔化温度,同时与所计算Pb的所有结果进行了对比.Based on the density functional theory(DFT)and density functional perturbation theory(DFPT)of the first principles,the crystal structures,electronic bands,phonon spectrum and thermodynamic properties of Lead-Tin alloy are studied by the method of virtual crystal approximation.The melting temperature is also studied by using the solid-liquid phase transition mechanism,in which the lattice energy difference is equivalent to the vibration energy at the melting temperature,the results are simultaneously compared with those of lead.

关 键 词：密度泛函理论 热力学性质 熔化温度 PB-SN合金 

分 类 号：O521[理学—高压高温物理]