Integrated Combinatorial control of Electrical and Thermal transport properties in Silicides

硅化物电和热传输特性的集成组合控制

• 批准号: 263867579
• 负责人: Professor Dr. Ralf Drautz, since 2/2017
• 金额: --
• 依托单位: Institut für Materialchemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2014
• 资助国家: 德国
• 起止时间: 2013-12-31 至 2019-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/263867579?language=en
• 关键词: Integrated; Combinatorial; control; Electrical; Thermal

Silicides are an integral part of several important technologies, but current knowledge of their properties is fragmented and incomplete. Many phases still need to be explored and there is an urgent need for systematic determination and understanding of their transport properties.We will introduce a novel method to measure the thermal conductivity of sputtered material libraries and, in the most thorough investigation of phase stability, thermal and electric transport properties to date, a comprehensive, systematic and combined experimental and theoretical dataset will be produced. Data-mining techniques will be employed to find the underlying correlations between stability and thermal transport properties of complex phases. Furthermore, multi-phase silicides with tailored transport properties will be designed, thereby demonstrating an integrated combinatorial control of electrical and thermal transport properties in silicides.

硅化物是一些重要技术的组成部分，但目前对其性质的了解是碎片化和不完整的。许多相仍然需要探索，迫切需要系统地确定和了解它们的输运性质。我们将引入一种新的方法来测量溅射材料库的导热性，并在迄今为止最彻底的相稳定性，热和电输运性质研究中，将产生一个全面，系统和结合的实验和理论数据集。数据挖掘技术将用于发现复杂相的稳定性和热输运性质之间的潜在相关性。此外，将设计具有定制输运性质的多相硅化物，从而展示对硅化物的电和热输运性质的综合组合控制。

项目成果

Influence of point defects on the thermal conductivity in FeSi

点缺陷对 FeSi 热导率的影响

• DOI: 10.1103/physrevb.97.195201
• 发表时间: 2018
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Carrete;Madsen;G. K. H.
• 通讯作者: G. K. H.

Vibrational Properties of Metastable Polymorph Structures by Machine Learning

• DOI: 10.1021/acs.jcim.8b00279
• 发表时间: 2018-12-01
• 期刊: JOURNAL OF CHEMICAL INFORMATION AND MODELING
• 影响因子: 5.6
• 作者: Legrain, Fleur;van Roekeghem, Ambroise;Mingo, Natalio
• 通讯作者: Mingo, Natalio

High-throughput heterodyne thermoreflectance: Application to thermal conductivity measurements of a Fe-Si-Ge thin film alloy library.

• DOI: 10.1063/1.4986469
• 发表时间: 2017-07
• 期刊: The Review of scientific instruments
• 作者: Quentin d'Acremont;G. Pernot;J. Rampnoux;A. Furlan;D. Lacroix;A. Ludwig;S. Dilhaire

Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods.

• DOI: 10.1021/acs.jpcb.7b05296
• 发表时间: 2017-06
• 期刊: The journal of physical chemistry. B
• 作者: F. Legrain;J. Carrete;Ambroise van Roekeghem;G. Madsen;N. Mingo

Ab initio investigation of the anomalous phonon softening in FeSi

FeSi 中反常声子软化的从头算研究

• DOI: 10.1103/physrevb.94.144304
• 发表时间: 2016
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: R. Stern;G. K. H. Madsen
• 通讯作者: G. K. H. Madsen