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Thursday, June 13

Temperature-Dependent Effective Potential Method for
Thermal Properties of Solids

Olle Hellman, Linkoping University , Linkoping, Sweden
Materials Science and Technology Division Seminar
10:00 AM — 11:00 AM, Chemical and Material Sciences Building (4100), Room C-201
Contact: Olivier Delaire (delaireoa@ornl.gov ), 865.576.4644

Abstract

We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on ab initio molecular dynamics followed by a mapping onto a model Hamiltonian that describes the lattice dynamics. A number of practical examples are given, and results are presented, which confirm the usefulness of TDEP. We also present extensions to higher order phonon properties, such as phonon linewidths.