Integrated Combinatorial control of Electrical and Thermal transport properties in Silicides

• Applicants: Professor Dr. Ralf Drautz, since 2/2017; Professor Dr.-Ing. Alfred Ludwig
• Subject Area: Synthesis and Properties of Functional Materials ; Solid State and Surface Chemistry, Material Synthesis
• Term: from 2014 to 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 263867579

• Final Report Year: 2019

Final Report Abstract

The international corporation project ICETS contributed to the understanding of multinary silicides with respect to their electrical and thermal transport properties by experimental and computational efforts. Silicides are part of several technologies, but current knowledge of their properties is fragmented and incomplete. Many phases still need to be explored and there is a need for systematic determination and understanding of their transport properties. Therefore, thin-film materials libraries were fabricated by combinatorial magnetron sputtering processes in the Fe-Si-Ge-Sn system. These materials libraries were assessed for phase stability ranges of single and multiphase regions and composition-structure property relations. Measured functional properties were electrical resistance and thermal conductivity. The challenge of measuring thermal conductivity of thin-film libraries was met by developing successfully high throughput heterodyne time domain thermo-reflectance (HT-TDTR) measurements. Major results of the computational part of the project concerned the accelerated calculation of stability and thermodynamic properties of materials using density functional and machine learning methods.

Publications

• “Ab initio investigation of the anomalous phonon softening in FeSi” Phys. Rev. B, vol. 94, no. 14, p. 144304 (2016)
  R. Stern, G. K. H. Madsen
  (See online at https://doi.org/10.1103/PhysRevB.94.144304)
• “Influence of the optical-acoustic phonon hybridization on phonon scattering and thermal conductivity,” Phys. Rev. B, vol. 93, no. 20, p. 205203, May 2016
  W. Li, J. Carrete, G. K. H. Madsen, and N. Mingo
  (See online at https://doi.org/10.1103/PhysRevB.93.205203)
• High-throughput heterodyne thermoreflectance: Application to thermal conductivity measurements of a Fe-Si-Ge thin film alloy library, Review of Scientific Instruments, 88 (7), art. no. 074902 (2017)
  D’Acremont, Q., Pernot, G., Rampnoux, J.-M., Furlan, A., Lacroix, D., Ludwig, A., Dilhaire, S.
  (See online at https://doi.org/10.1063/1.4986469)
• Influence of Substrate Temperature and Film Thickness on Thermal, Electrical, and Structural Properties of HPPMS and DC Magnetron Sputtered Ge Thin Films, Advanced Engineering Materials, 19 (5), art. no. 1600854 (2017)
  Furlan, A., Grochla, D., D’Acremont, Q., Pernot, G., Dilhaire, S., Ludwig, A.
  (See online at https://doi.org/10.1002/adem.201600854)
• Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods. J. Phys. Chem. B, (2017)
  Legrain, F., Carrete, J., van Roekeghem, A., Madsen, G. K. H., Mingo, N.
  (See online at https://doi.org/10.1021/acs.jpcb.7b05296)
• "Influence of point defects on the thermal conductivity in FeSi", Phys. Rev. B 97, 195201 (2018)
  Stern, R., Wang, T., Carrete, J., Mingo, N., Madsen, G. K. H.
  (See online at https://doi.org/10.1103/PhysRevB.97.195201)
• Vibrational Properties of Metastable Polymorph Structures by Machine Learning. Journal of Chemical Information and Modeling (2018)
  Legrain, F., van Roekeghem, A., Curtarolo, S., Carrete, J., Madsen, G. K. H., Mingo, N.
  (See online at https://doi.org/10.1021/acs.jcim.8b00279)