METAL-CERAMIC ADHESION AND THE HARRIS FUNCTIONAL

被引：167
|
作者：
SMITH, JR
HONG, T
SROLOVITZ, DJ
机构：
[1] UNIV MICHIGAN,DEPT MAT SCI & ENGN,ANN ARBOR,MI 48109
[2] WEIZMANN INST SCI,DEPT MAT & INTERFACES,IL-76100 REHOVOT,ISRAEL
来源：
PHYSICAL REVIEW LETTERS | 1994年 / 72卷 / 25期
关键词：
D O I：
10.1103/PhysRevLett.72.4021
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The effects of a monolayer of C or S impurities on adhesion at MgO/Al and MgO/Ag interfaces were determined from first principles. Impurity effects were found to be substantial, with changes in adhesive energies ranging from 9% to 61%. All adhesion curves accurately obey the universal energy relation. The Harris functional reproduces the self-consistent results well. Given the relative simplicity of the Harris functional, these successful interfacial applications may significantly expand the size and complexity of systems which can be studied.
引用
收藏
页码：4021 / 4024
页数：4
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