Computational Thermodynamics

Project description:

Computational ThermodynamicsOne research direction is focused on the ab initio calculation of thermodynamical data. Based on the quasi-harmonic approximation and density functional theory (DFT) we calculate the specific heat capacity and related properties for crystalline materials.

Such calculations involve a high computational effort, thus we developed a new and fast molecular dynamics (MD) based computational thermodynamics approach. The materials data is used in search for new materials for Li-ion batteries or filter materials  within the SPP WeNDeLIB and SFB 920 research projects funded by DFG.

Project goals: 

  • Thermodynamic description of binary Li-ion battery materials and alloys
  • Computational treatment of anharmonic and diffusion effects
  • Evaluation of MD computational thermodynamics approach
  • Ab initio calculation of phase diagrams

Project publications: 

Mechanical, elastic and thermodynamic properties of crystalline lithium silicides
Schwalbe et al., Computational Materials ScienceVolume 134, 15 June 2017, Pages 48–57

Project members:

  • Lilit Amirkhanyan
  • M. Sc. Sebastian Schwalbe
  • Prof. Jens Kortus


  • Institute of phyiscal chemistry I (Prof. F. Mertens)