Pb-Sn合金及Pb的热力学性质的第一性原理计算

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.

First principles calculations for the thermodynamic properties of Lead-Tin alloy and Lead

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.