摘要
晶体是固体物理课程中非常基础和重要的概念,但不同元素晶体呈现不同晶型如面心立方(fcc)、体心立方(bcc)、六方密堆积(hcp)、简单立方(sc)的原因在课程中并没有进行说明.本文将利用密度泛函理论,结合第一性原理软件(Quantum Espresso)对钋(Po)、钨(W)、铝(Al)和镁(Mg)等金属晶体进行单点能计算,获得其在不同晶体结构下随晶格常数变化的能量曲线,讨论各金属晶体的理论晶格结构,对不同固体晶体呈现不同晶体类型的问题进行说明.
Crystal is a fundamental and important concept in solid state physics.But the reason why different element crystals present different crystal types,such as face centered cubic(fcc),body centered cubic(bcc),hexagonal dense packing(hcp),and even simple cubic structure(sc),is not explained in the course.In this paper,the single point energy of metal crystals such as polonium(Po),tungsten(W),aluminum(Al)and magnesium(Mg)is calculated by using the density functional theory and the first principle software quantum Espresso.The energy curves varying with the lattice constant under different crystal structures are obtained.The theoretical lattice structure of each metal crystal is discussed,and the problem of different crystal types of different solid crystals is explained.
作者
于洋
YU Yang(School of Physics and Optoelectronic Engineering,Nanjing University of Information Science&Technology,Nanjing,Jiangsu 210044,China)
出处
《大学物理》
2022年第7期43-45,共3页
College Physics
基金
国家自然科学基金(11704194)资助。
