How to affect stacking fault energy and structure by atom relaxation

J. Cai; C. Lu; P. H. Yap; Y. Y. Wang

doi:10.1063/1.1519106

How to affect stacking fault energy and structure by atom relaxation

J. Cai^*
, C. Lu
, P. H. Yap
, Y. Y. Wang

^*Corresponding author for this work

Agency for Science, Technology and Research, Singapore

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

By a simulated annealing method with a parameterized tight-binding potential, the properties of structure and energy of a generalized stacking fault are investigated. It is shown that for metal Pd, the second-layer spacing from the stacking fault plane expands initially and then contracts with the variation of the stacking fault variable from 0 to 1. The effect of atom relaxation on stacking fault energy is shown to be small. For another metal Pt, the second-layer spacing contracts and the effect of atom relaxation on the stacking fault energy is found to be obvious. In addition, the calculated stacking fault energy is in agreement with experimental results for the two metals.

Original language	English
Pages (from-to)	3543-3545
Number of pages	3
Journal	Applied Physics Letters
Volume	81
Issue number	19
DOIs	https://doi.org/10.1063/1.1519106
State	Published - 4 Nov 2002
Externally published	Yes

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10.1063/1.1519106

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title = "How to affect stacking fault energy and structure by atom relaxation",

abstract = "By a simulated annealing method with a parameterized tight-binding potential, the properties of structure and energy of a generalized stacking fault are investigated. It is shown that for metal Pd, the second-layer spacing from the stacking fault plane expands initially and then contracts with the variation of the stacking fault variable from 0 to 1. The effect of atom relaxation on stacking fault energy is shown to be small. For another metal Pt, the second-layer spacing contracts and the effect of atom relaxation on the stacking fault energy is found to be obvious. In addition, the calculated stacking fault energy is in agreement with experimental results for the two metals.",

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AU - Lu, C.

AU - Yap, P. H.

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Y1 - 2002/11/4

N2 - By a simulated annealing method with a parameterized tight-binding potential, the properties of structure and energy of a generalized stacking fault are investigated. It is shown that for metal Pd, the second-layer spacing from the stacking fault plane expands initially and then contracts with the variation of the stacking fault variable from 0 to 1. The effect of atom relaxation on stacking fault energy is shown to be small. For another metal Pt, the second-layer spacing contracts and the effect of atom relaxation on the stacking fault energy is found to be obvious. In addition, the calculated stacking fault energy is in agreement with experimental results for the two metals.

AB - By a simulated annealing method with a parameterized tight-binding potential, the properties of structure and energy of a generalized stacking fault are investigated. It is shown that for metal Pd, the second-layer spacing from the stacking fault plane expands initially and then contracts with the variation of the stacking fault variable from 0 to 1. The effect of atom relaxation on stacking fault energy is shown to be small. For another metal Pt, the second-layer spacing contracts and the effect of atom relaxation on the stacking fault energy is found to be obvious. In addition, the calculated stacking fault energy is in agreement with experimental results for the two metals.

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How to affect stacking fault energy and structure by atom relaxation

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