从BCC到FCC的交叉稳定性的直接证据:基于格子的聚合-体积偏差蒙特卡洛方法对多态

Bin Chen1

  • 1Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803-1804, USA.

PubMed
概括

这项研究使用一种新的蒙特卡洛方法计算了固体集群的核化自由能量. 结果显示,结构稳定性从以身体为中心的立方体到面部为中心的立方体的交叉,并且由于表面张力较低,有利于以身体为中心的立方体.

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