热电材料的第一性原理高通量研究

doi:10.15541/jim20180321

摘要/Abstract

摘要：

热电材料是一种新型能量转换材料, 在温差发电或通电制冷等领域具有广泛应用。热电优值ZT值是衡量热电材料能量转换效率的关键参数, ZT值要求热电材料具有优异的电输运性能及较低的热导率。传统第一性原理热电材料研究往往关注少量样本下的电热输运性质理解与优化, 很难得到系统性的规律, 也不利于新体系的设计优化。材料基因组计划力求通过大数据、高通量手段去加速材料设计与发现, 具有广阔的发展前景。在热电材料研究领域, 第一性原理高通量计算也将在新材料预测与性能优化等方面起到越来越重要的作用。另一方面, 高通量研究也带来了新的挑战, 譬如电热输运性质的高通量算法发展、大数据分析手段等等, 这些方面的问题决定了高通量方法在材料应用中的效率与准确性。本文综述了热电材料中现有的电热输运性质高通量计算方法, 介绍了这些方法具体的应用案例, 并对高通量与热电材料结合的未来发展趋势进行了展望。

关键词: 高通量, 第一性原理, 热电材料, 电热输运, 综述

Abstract:

Thermoelectric materials are a kind of energy conversion materials, which are extensively used in power generation or refrigeration. The key parameter that measure the performance of thermoelectric materials is the figure of merit ZT value, which requires material excellent electrical transport performance and low thermal conductivity. Standard first principles calculations on thermoelectric materials focus on small samples of materials, which is difficult to conclude general rules and propose new candidates. The Materials Genome Initiative speeds up the discovery and design of materials based on big data and high-throughput computational methods, which is promising in novel material screening. In thermoelectrics, first principles high-throughput calculations play an increasingly important role in the predicting and designing new materials. However, there are some drawbacks in the current high-throughput efforts for thermoelectric material screening, such as the demand of efficient high-throughput algorithms for transport properties, suitable tools for analyzing big data, etc. Solving these challenges strongly determines the efficiency and accuracy of high-throughput applications in thermoelectrics. This review summarizes several high-throughput theoretical methods and cases study on electrical and thermal transport properties in thermoelectric materials, and prospects the future trend of the combination of high-throughput and thermoelectric material research.

Key words: high-throughput, first principles, thermoelectric materials, electrical and thermal transport properties, review

中图分类号:

李鑫, 席丽丽, 杨炯. 热电材料的第一性原理高通量研究[J]. 无机材料学报, 2019, 34(3): 236-246.

LI Xin, XI Li-Li, YANG Jiong. First Principles High-throughput Research on Thermoelectric Materials: a Review[J]. Journal of Inorganic Materials, 2019, 34(3): 236-246.

图/表 8

图1 第一性原理高通量材料研究示意图

Fig. 1 Schematic diagram of first principles high-throughput (HT) study on materials

图2 计算成本与计算精确度关系图

Fig. 2 Relationship between calculation cost and accuracy

图3 MP常数弛豫时间近似电输运性质分布[35]

Fig. 3 Electrical properties in MP with a constant relaxation time approximation[35]

图4 n型掺杂(a)和p型掺杂(b)粉末烧结材料的平均P/L以及相应的泽贝克系数[15]

Fig. 4 n- (a) and p-doped (b) average normalized power factor P/L and Seebeck coefficient[15]

图5 硫族类金刚石化合物的功率因子分布图(a)和带空位的三元硫族类金刚石结构图(b)[20]

Fig. 5 Power factor of chalcogenides with diamond-like structures (a) and vacancy-containing ternary chalcogenides (b)[20]

图6 AGL理论预测热导率与实验热导率以及全非谐声子热导率关系图(数据来源文献[13])

Fig. 6 Relationship between κLAGLandκLanh/κLexp(Data from Ref.[13])

图7 MP弹性张量计算热导率与实验数据关系图[12]

Fig. 7 Relationship between calculated κL and experimental κL[12]

图8 半哈斯勒合金热导率性质三种预测结果[16]

Fig. 8 Three prediction models of the κL in half-Heusler compounds[16](a) Frequency densities of the estimators of thermal conductivity at 300 Kκtransfand κforest;and (b) distribution of κanhover the 75 thermodynamically stable half-Heuslers

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