First principles simulation of a ceramic/metal interface with misfit

被引：95
作者：
Benedek, R [1 ]
Alavi, A
Seidman, DN
Yang, LH
Muller, DA
Woodward, C
机构：
[1] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA
[2] Queens Univ Belfast, Sch Math & Phys, Belfast BT7 1NN, Antrim, North Ireland
[3] Lawrence Livermore Natl Lab, Condensed Matter Phys Div, Livermore, CA 94551 USA
[4] Lucent Technol, Murray Hill, NJ 07974 USA
[5] USAF, Res Lab, Mat & Mfg Directorate, Dayton, OH 45433 USA
[6] Universal Energy Syst Inc, Mat Res Div, Dayton, OH 45432 USA
来源：
PHYSICAL REVIEW LETTERS | 2000年 / 84卷 / 15期
关键词：
D O I：
10.1103/PhysRevLett.84.3362
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The relaxed atomic structure of a model ceramic/metal interface, (222)MgO/Cu, is simulated, including lattice: constant mismatch, using first principles local-density functional Cheery plane wave pseudopotential methods. The 399-atom computational unit. cell contains 36 O and 49 Cu atoms, per layer in accordance with the 7/6 ratio of MgO to Cu lattice constants. The atomic layers on both sides of the interface warp to optimize the local bonding. The interface: adhesive energy is calculated. The interface electronic structure is found to vary appreciably with the local environment.
引用
收藏
页码：3362 / 3365
页数：4
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