Surface energies of several ceramics with NaCl structure

被引：62

作者：

Liu, W ^{[1
]}

Liu, X ^{[1
]}

Zheng, WT ^{[1
]}

Jiang, Q ^{[1
]}

机构：

[1] Jilin Univ, Minist Educ, Dept Mat Sci & Engn, Key Lab Automobile Mat, Changchun 130025, Peoples R China

来源：

SURFACE SCIENCE | 2006年 / 600卷 / 02期

关键词：

ceramics; surface energy; density functional theory; thermodynamics;

D O I：

10.1016/j.susc.2005.10.035

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio calculation performed by density functional theory (DFT) and the broken bond model are utilized to systemically determine the surface energies of ceramics with Bl or NaCl structure gamma(100) where the subscript shows the index of surfaces. The ceramics includes the transition metal carbides (TMC) and the transition metal nitrides (TMN) and the alkaline metal oxides (AMO). The results show that calculated gamma(100) values of these compounds correspond to other available theoretical and simulation results well. Moreover, gamma values of AMOs on different surfaces determined have a size order of gamma(100) < gamma(110) < gamma(111). (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：257 / 264

页数：8

共 39 条

[1] SELF-CONSISTENT LINEAR-MUFFIN-TIN-ORBITALS COHERENT-POTENTIAL TECHNIQUE FOR BULK AND SURFACE CALCULATIONS - CU-NI, AG-PD, AND AU-PT RANDOM ALLOYS [J].