Universal binding-energy relation for crystals that accounts for surface relaxation

被引:67
|
作者
Hayes, RL
Ortiz, M
Carter, EA [1 ]
机构
[1] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA
[2] CALTECH, Div Engn & Appl Sci, Pasadena, CA 91125 USA
关键词
D O I
10.1103/PhysRevB.69.172104
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present a universal relation for crack surface cohesion including surface relaxation. Specifically, we analyze how N atomic planes respond to an opening displacement at its boundary, producing structurally relaxed surfaces. Via density-functional theory, we verify universality for metals (Al), ceramics (alpha-Al2O3), and semiconductors (Si). When the energy and opening displacement are scaled appropriately with respect to N, the uniaxial elastic constant, the relaxed surface energy, and the equilibrium interlayer spacing, all energy-displacement curves collapse onto a single universal curve.
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页码:172104 / 1
页数:4
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