第一原理方法研究六方晶系金属表面功函数和表面能  

STUDY OF SURFACE ENERGY AND WORK FUNCTION OF HEX METALS BY FIRST-PRINCIPLES CALCULATION

作　　者：姬德朋 王绍青[1] 

机构地区：[1]中国科学院金属研究所,沈阳110016

出　　处：《金属学报》2015年第5期597-602,共6页Acta Metallurgica Sinica

基　　金：国家重点基础研究发展计划资助项目2011CB606403~~

摘　　要：对Be,Mg,Ti和Zr 4种六方结构的纯金属进行不同表面的功函数和表面能的计算.结果表明,对于这4种金属而言,不同表面取向之间的功函数和表面能差别很大,其中(0001)表面的功函数最高,表面能最低,(0111)表面的功函数最低,表面能最高;同族的2种金属,其不同表面的功函数F变化规律相似,表现为:F(0001)>F(0221)>F(1010)>F(1231)>F(1230)>F(0111),而表面能g的变化规律完全相反,表现为:g(0001)<g(0221)<g(1010)<g(1231)<g(1230)<g(0111);同族的2种金属,原子序数大的金属,其同一表面取向的功函数和表面能都要相对另一种金属的小.Surface energy and work function are important for understanding metal surface performance.There have been many reports concerning these problems for bcc and fcc metals. However, for hex metals, there are few reports, especially for some surfaces with higher indices. This work focuses on the calculation of surface energies and work functions for Be, Mg, Ti and Zr. Many different surfaces with higher indices are calculated, including（0001）,（0221）,（1010）,（1231）,（1230） and（0111）. The results show that the surface energies and work functions have a strong relationship with each other. The work functions of these surfaces follow such sequence：Ф（0001）〉Ф（0221）〉Ф（1010）〉Ф（1231）〉Ф（1230）〉Ф（0111）,, corresponding their surface energies： γ（0001）〈γ（0221）〈γ（1010）〈γ（1231）〈γ（1230）〈γ（0111）. What＇s more, the results also show that, for these metals in the same group, the small ones in atomic number such as Be and Ti, compared with Mg and Zr, have larger values of work functions and surface energies. In addition, the（0001） surface has the largest value of work function but smallest value of surface energy, which is in good agreement with experiment outcomes.

关 键 词：功函数 表面能 第一原理 

分 类 号：TG111.1[金属学及工艺—物理冶金]