First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides.
First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides.
复制标题
DOI：
10.1039/c5cp06891f
复制
发表时间：
2015-09
期刊：
影响因子：
--
通讯作者：
D. Usanmaz;P. Nath;J. Plata;G. Hart;I. Takeuchi;M. Nardelli;M. Fornari;S. Curtarolo
中科院分区：
文献类型：
--
作者：
D. Usanmaz;P. Nath;J. Plata;G. Hart;I. Takeuchi;M. Nardelli;M. Fornari;S. Curtarolo
高通量从头计算，集群扩展技术，和热力学模型已协同组合，以表征在伪二元铅硫属化合物PbSe-PbTe，PbS-PbTe，和PbS-PbSe的双节和旋节分解功能。虽然我们的结果与现有的实验数据一致，但我们的溶质温度相对于以前的计算模型有了很大的提高。计算的相图证实，在特设的合成条件下，纳米结构的形成可能会发生证明这些合金的低热导率。所提出的方法，合理利用在线量子知识库，可以扩展到研究材料的技术利益的结晶和动力学性质。
High-throughput ab initio calculations, cluster expansion techniques, and thermodynamic modeling have been synergistically combined to characterize the binodal and the spinodal decompositions features in the pseudo-binary lead chalcogenides PbSe-PbTe, PbS-PbTe, and PbS-PbSe. While our results agree with the available experimental data, our consolute temperatures substantially improve with respect to previous computational modeling. The computed phase diagrams corroborate that in ad hoc synthesis conditions the formation of nanostructure may occur justifying the low thermal conductivities in these alloys. The presented approach, making a rational use of online quantum repositories, can be extended to study thermodynamical and kinetic properties of materials of technological interest.