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Characterization of structure and energy of TixCy cluster at early formation stage in iron matrix by molecular dynamics
journal contribution
posted on 2014-07-21, 00:00 authored by Yanan Lv, Peter HodgsonPeter Hodgson, Lingxue KongLingxue Kong, Weimin GaoThe structure, energy and bonding property of TixCy clusters formed in iron matrix were studied through molecular dynamics (MD) simulation method. The initial clusters with 1D-linear, 2D-ring, and 3D-tetrahedral structures were determined and their stability was calculated. The effect of temperature on the stability of the clusters was also discussed. In addition, the dissociation path of TiC clusters in iron matrix and the corresponding energy variation were analyzed. © 2014 Elsevier B.V. All rights reserved.
History
Journal
Chemical physics lettersVolume
608Pagination
40 - 44Publisher
Elsevier BVLocation
Amsterdam, NetherlandsPublisher DOI
ISSN
0009-2614eISSN
1873-4448Language
engPublication classification
C Journal article; C1 Refereed article in a scholarly journalCopyright notice
2014, Elsevier BVUsage metrics
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