High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity

@inproceedings{Natha2016HighTC,
  title={High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity},
  author={Pinku Natha and Jose J. Plataa and Demet Usanmaza and Cormac Tohera and Marco Fornarib and Marco Buongiorno Nardellic and Stefano Curtarolod},
  year={2016}
}
  • Pinku Natha, Jose J. Plataa, +4 authors Stefano Curtarolod
  • Published 2016
The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, without computing the anharmonic force constants or time-consuming ab-initio molecular dynamics, is one of the obstacles preventing the accelerated discovery of new high or low thermal conductivity materials. The Slack equation is the best alternative to other more expensive methodologies but is highly dependent on two variables: the acoustic Debye temperature, ha, and the… CONTINUE READING