晶格热导率在XMg2Sb2(X=Ca或Mg) 化合物:温度和高阶无调性效应
Minghui Wu1,2, Hongping Yang1,2, Fengyan Xie1,2
1College of Materials and Chemical Engineering, MinJiang University, Fuzhou 350108, China.
Materials (Basel, Switzerland)
|December 9, 2023
概括
Mg3Sb2 由于强烈的四度不和性而表现出超低的晶格导热率,与 CaMg2Sb2.2 不同. 这种差异源于Mg-Sb共价键,影响热电材料中的声子行为.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 固态化学 固态化学
背景情况:
- 二元化合物Mg3Sb2的晶格导热率 (κL) 显著低于其三元模拟物CaMg2Sb2.
- 了解热传输机制对于开发先进的热电材料至关重要.
研究的目的:
- 在Mg3Sb2和CaMg2Sb2.2中进行格子动态的比较第一原则研究.
- 阐明这些化合物的不同导热性行为的根本原因.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 自相一致的声 (SCP) 理论. 自相一致的声理论.
- 博尔兹曼运输理论 (BTT).
主要成果:
- 3Sb2表现出强烈的四度不协调性,导致超低的 κL 和弱的温度依赖.
- 在CaMg2Sb2中,与占主导地位的三声声过程显示了适度的无和性,以及 κ.的T-1关系.
- 这两种化合物的晶格导热率主要由涉及Sb原子的声学声子携带.
结论:
- 独特的热传输特性源于Sb原子周围的化学键变化.
- 在Mg3Sb2中更强的Mg-Sb共价键会诱导更高阶的无和性,导致其超低的 κL.
- 这些发现提供了关于热电材料中异常热传输的见解.
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