第十二届南方计算力学学术会议 (SCCM-12)

298 / 2019-09-29 15:52:57

Intrinsic mechanics and failure mechanism in thermoelectric materials

Intrinsic mechanics; failure mechanism; thermoelectric materials

计算力学新方法，新理论 > 微纳米尺度理论与计算

Solid-state thermoelectric (TE) technology, which can directly convert waste heat into electricity with high reliability and no moving parts, attracts worldwide attention because harvesting waste heat can help to reduce the global energy consumption. The research on thermal and electrical transport properties of TE materials has made significant progress during the last two decades, and the conversion efficiency of TE materials has improved remarkably, suggesting TE materials are on the threshold of large-scale commercial applications. However, research on mechanical behavior is lagging behind restricting the application of TE materials. In order for the world to see thermoelectrics in industrial applications the conversion efficiency of TE materials must be improved, while their mechanical reliability such as the strength and the toughness must also be greatly enhanced. Understanding the structure-bonding relationships can lead to better understanding of fracture mechanisms. In this chapter, we summarized our recent significant contributions to (1) the fundamental understanding of the intrinsic mechanics and deformation mechanism using density functional theory (DFT) and molecular dynamics (MD); (2) demonstrating novel structure-property relationships; (3) proposing effective strategies for designing robust TE materials. These findings are essential for comprehensively understanding the mechanical properties at the atomic scale, which lay the foundation for developing high-performance TE materials with excellent mechanical properties.