期刊
PHYSICAL REVIEW B
卷 96, 期 18, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.96.184101
关键词
-
资金
- Center for the Next Generation of Materials by Design, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences
- Department of Energy's Office of Energy Efficiency and Renewable Energy
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those that have been experimentally realized as metastable at ambient conditions. We put forward an explanation for this disparity wherein the likelihood of formation of a given polymorph under near-equilibrium conditions can be estimated on the basis of mean-field isothermal-isobaric (N,p,T) ensemble statistics. The probability that a polymorph will be experimentally realized is shown to depend upon both the hypervolume of that structure's potential energy basin of attraction and a Boltzmann factor weight containing the polymorph's potential enthalpy per particle. Both attributes are calculated using density functional theory relaxations of randomly generated initial structures. We find that the metastable polymorphism displayed by silicon can be accounted for using this framework to the exclusion of a very large number of other low-energy structures.
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