Zhi-Yuan Qiu , Wen-Guang Li , Qi-Jun Liu , Zheng-Tang Liu
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引用次数: 0
Abstract
Understanding how solids melt and determining their melting temperatures is of great significance for studying the properties of materials. Based on the main idea of Lindemann's melting criterion and the first-principles calculation of density functional theory, we proposed the atomic mean square displacement method to predict the melting temperature of the material. In this paper, the application range of this method for calculating melting temperature is extended. 8 kinds of Ⅱ-Ⅵ compounds were selected as verification objects. The results show the accuracy of our method in predicting the melting temperature of Ⅱ-Ⅵ compounds.
期刊介绍：
Solid State Sciences is the journal for researchers from the broad solid state chemistry and physics community. It publishes key articles on all aspects of solid state synthesis, structure-property relationships, theory and functionalities, in relation with experiments.
Key topics for stand-alone papers and special issues:
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The journal publishes feature articles from experts in the field upon invitation.
Solid State Sciences - your gateway to energy-related materials.
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