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科学通报  2013 

关于材料基因组的基本观点及展望

DOI: 10.1360/csb2013-58-35-3618, PP. 3618-3622

Keywords: 材料基因,相图计算方法,结构组态熵,第一性原理计算,负热膨胀,ESPEI

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Abstract:

通过几个相关的研究项目,展示了作者关于材料基因组(MaterialsGenome?)的基本观点.目前多组元材料的热力学和动力学数据库包含有单个相的吉布斯自由能函数和原子迁移率,它们是温度、成分以及压力(某些情况下)的函数.这种数据库的构建方式是把基于不同晶体结构的单个相作为材料的基因组(组成模块).作者认为,如果单个相其内在的特定构型,比如磁自旋构型和铁电极化,随着温度、应力和磁场、电场而显著改变,那么这些具体的构型反而应该被看做是单个相的基因组.一个特定相的“变异”是受这个相稳定和亚稳组态之间的混合熵,即“结构组态熵”(structuralconfigurationalentropy,SCE)所控制的.这种不同组态之间的混合也是导致单个相异常行为的内在原因.通过改变材料成分来控制不同单个组态的性质的能力是实现材料设计的关键所在.

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