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Citation:
Zhu Xiao-Lei, Zhou Zhi-Hua, Lu Wen-Qing, Huang Jin-Fan, Peng Pan-Ying. A Possible New Solid Phase Observed from Molecular Dynamics Study of CBr4[J]. Acta Physico-Chimica Sinica,
;1997, 13(09): 815-821.
doi:
10.3866/PKU.WHXB19970909
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A cluster of CBr4 composed of 108 molecules has been examined by molecular dynamics (MD) simulations to analyze the structural, energetic, and kinetic aspects of its phase change. The results showed that the cluster under es a change from its low temperature monoclinic phase to a new crystalline phase not yet observed in the bulk when heating, and the phase transition involves both translational and rotational changes.
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Keywords:
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Molecular dynamics simulation
, - CBr4,
- Phase change
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