Journal
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
Volume 513-14, Issue -, Pages 166-171Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.msea.2009.01.058
Keywords
Atomic simulation; Instability; Criterion; Deformation mode; Finite element
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Funding
- Ministry of Education, Science and Culture of Japan [15074209]
- Japan Society for the Promotion of Science for Young Scientists
- Grants-in-Aid for Scientific Research [15074209] Funding Source: KAKEN
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For the investigation of mechanical instability in a large-scale atomic structure, a simplified method is presented that can describe unstable deformation with reduced degrees of freedom by introducing linear elements. The proposed method is applied to a cracked atomic structure under tension, and it can successfully reproduce the minimum eigenvalue of the Hessian matrix of the potential energy before the dislocation emission and its deformation mode near the crack-tip. The computational load is considerably reduced in comparison with the original precise method, and this enables us to address the mechanical instability in a large-scale atomic system. Moreover, the critical area that mainly dominates unstable deformation can be determined using the proposed method. (C) 2009 Elsevier B.V. All rights reserved.
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