TE Design Lab: A virtual laboratory for thermoelectric material design
TE Design Lab: A virtual laboratory for thermoelectric material design
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DOI：
10.1016/j.commatsci.2015.11.006
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发表时间：
2016-02-01
影响因子：
3.3
通讯作者：
Toberer, Eric S.
中科院分区：
文献类型：
--
作者：
Gorai, Prashun;Gao, Duanfeng;Toberer, Eric S.
先进热电材料的发现是限制废热回收和无压缩制冷固态技术商业化的关键瓶颈。计算驱动的方法可以加速发现新的热电材料，并提供对控制热电性能的潜在结构-性能关系的见解。我们介绍了TE设计实验室（www.tedesignlab.org），这是一个以热电为重点的虚拟实验室，包含计算的热电特性以及基于度量的性能排名（Yan等人，2015），该度量结合了从头计算和模拟电子和声子输运，以提供对控制热电性能zT的固有材料特性的可靠评估。TE Design Lab的另一个有用组件是基于web的交互式工具套件，它使用户能够挖掘原始数据并发现新的结构-属性关系。本文给出了说明此实用程序的示例。为了在实验和计算之间建立紧密的合作关系，TE设计实验室还提供资源来分析原始实验热电数据，并将其贡献给开放访问数据库。(C) 2015年Elsevier B.V.出版
The discovery of advanced thermoelectric materials is the key bottleneck limiting the commercialization of solid-state technology for waste heat recovery and compression-free refrigeration. Computationally-driven approaches can accelerate the discovery of new thermoelectric materials and provide insights into the underlying structure-property relations that govern thermoelectric performance. We present TE Design Lab (www.tedesignlab.org), a thermoelectrics-focused virtual laboratory that contains calculated thermoelectric properties as well as performance rankings based on a metric (Yan et al., 2015) that combines ab initio calculations and modeled electron and phonon transport to offer a reliable assessment of the intrinsic material properties that govern the thermoelectric figure of merit zT. Another useful component of TE Design Lab is the suite of interactive web-based tools that enable users to mine the raw data and unearth new structure-property relations. Examples that illustrate this utility are presented. With the goal of establishing a close partnership between experiments and computations, TE Design Lab also offers resources to analyze raw experimental thermoelectric data and contribute them to the open access database. (C) 2015 Published by Elsevier B.V.