First principles simulation of a ceramic/metal interface with misfit

被引：97

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

页码：3362 / 3365

页数：4

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