金属Li相稳定性的第一性原理研究  

A study on phase stability of Li from the first-principles study

作　　者：林欣悦[1] 张会[1] 

机构地区：[1]沈阳大学师范学院,沈阳110044

出　　处：《原子与分子物理学报》2015年第2期308-312,共5页Journal of Atomic and Molecular Physics

基　　金：中国科学院"十一五"信息化专项"超级计算环境建设与应用"(INFO-115-B01)

摘　　要：Li在常温常压下为体心立方结构(bcc),随着压力和温度的变化会发生结构转变.本文应用第一性原理方法研究了Li的9R,fcc,hcp和bcc四种不同结构相在基态和有限温度下的相对稳定性.计算表明Li在低温时的最稳定相为六角堆垛的9R相,而且随着温度的变化会发生结构相变,最终在高温时(370K)转变为bcc相.Li possess the body centered cubic （ bcc） crystal structure at the normal temperature and normal pres-sure, and structural phase transition occurs as temperature and pressure change .In this work, the relative phase stability of Li with 9R,fcc,hcp and bcc structures is systemically investigated from the first -principles method. The calculations reveal that the most stable Li is 9 R at low temperatures .It is further demonstrated that the struc-ture phase transition occurs as the temperature changes and bcc structure is the most stable one at high tempera -tures （ high than 370 K） .

关 键 词：第一性原理 锂 结构相变 

分 类 号：TG146[一般工业技术—材料科学与工程]