Ce-Pb-Sb-Te体系中相关相图及热物理性能的研究

项目名称： Ce-Pb-Sb-Te体系中相关相图及热物理性能的研究

项目编号： No.51201039

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 金属材料学科

项目作者： 陶小马

作者单位： 广西大学

项目金额： 25万元

中文摘要： 新型高性能高效率热电材料是热电材料领域研究的热点。近年来，含有纳米相的PbTe基热电材料因为具有高热电ZT优值而备受关注。本项目以Ce-Pb-Sb-Te体系为研究对象，测定CeTe-PbTe、SbTe-PbTe、CeTe-SbTe-PbTe等赝二元和赝三元相图，研究其相关系、相结构以及成分范围；同时利用第一性原理、分子动力学和Boltzmann理论相结合的方法，研究该体系中相关化合物的热物理性能、电子结构性能以及热电性能；最后综合实测相图和第一原理计算结果，探索相结构、电子结构与热电性能之间的内在关联性，并预测新型高性能高效率热电材料成分。

中文关键词： 热电材料；相图；第一性原理；等温截面；物理性能

英文摘要： The high performance and high efficiency thermoelectric materials is the key issue in the field of thermoelectric materials. Recently, due to the nano-precipitates grown in the PbTe-based alloys, the PbTe-based thermoelectric materials has a high figure of merit ZT and which has attracted much attention widely. In the present project, the object of study is the Ce-Pb-Sb-Te system, and the phase diagrams of pseudo-binary systems and pseudo-ternary systems (CeTe-PbTe、SbTe-PbTe、CeTe-SbTe-PbTe and so on) will be established by experiments, and the phase relationship, the phase structure and the contents of components of those phase diagrams will be investigated. Meanwhile, combined the first-principles calculations, molecular dynamic and Boltzmann theory, the thermophysical, electronic and thermoelectric properties of some alloys will be studied; Finanly, according to the phase diagrams and the first-principls calculations, the intrinsic relationship between the phase structure, electronic structure and thermoelectric properties of the alloys will be uncovered, and the contents of the components has been predicted for the novel thermoelectric materials with high performance and high efficiency.

英文关键词： Thermoelectric materials；Phase diagram；First-principles calculations；Isothermal section；Physical properties