| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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The Energy State and Phase Transition of Cu Clusters in bcc-Fe Studied by a Molecular Dynamics Simulation |
| GAO Ning1, WEI Kong-Fang1, ZHANG Shi-Xu1,2, WANG Zhi-Guang1** |
1Laboratory of Advanced Nuclear Materials, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000
2School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000 |
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| Cite this article: |
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GAO Ning, WEI Kong-Fang, ZHANG Shi-Xu et al 2012 Chin. Phys. Lett. 29 096102 |
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Abstract The total energy of bcc Fe containing Cu clusters with different sizes and number densities are calculated using the molecular dynamics (MD) method. The results indicate that the Cu atoms prefer to form Cu clusters instead of being uniformly distributed in the bcc Fe matrix. The binding energy of substitutional Cu to Cu clusters is also found to increase with the number of Cu atoms. For a large-sized Cu precipitate, the change of the local stress state is found to relate to the phase transition from bcc to fcc Cu based on MD and common neighbor analysis.
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Received: 20 April 2012
Published: 01 October 2012
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| PACS: |
61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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61.50.Lt
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(Crystal binding; cohesive energy)
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61.72.Bb
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(Theories and models of crystal defects)
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