Temperature dependent effective potential method for accurate free energy calculations of solids
2013 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, no 10Article in journal (Refereed) Published
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. The formalism and the numerical aspects of the technique are described in detail. A number of practical examples are given, and results are presented, which confirm the usefulness of TDEP within ab initio and classical molecular dynamics frameworks. In particular, we examine from first principles the behavior of force constants upon the dynamical stabilization of the body centered phase of Zr, and show that they become more localized. We also calculate the phase diagram for 4He modeled with the Aziz et al. potential and obtain results which are in favorable agreement both with respect to experiment and established techniques.
Place, publisher, year, edition, pages
American Physical Society , 2013. Vol. 87, no 10
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-91545DOI: 10.1103/PhysRevB.87.104111ISI: 000316665300002OAI: oai:DiVA.org:liu-91545DiVA: diva2:618297
Funding Agencies|Knut & Alice Wallenberg Foundation (KAW) project "Isotopic Control for Ultimate Material Properties"||Swedish Research Council (VR)|621-2011-4426|LiLi-NFM||Swedish Foundation for Strategic Research (SSF) program|SRL10-0026|Ministry of Education and Science of the Russian Federation within the framework of Program Scientific and Scientific-Pedagogical Personnel for Innovative Russia|14.B37.21.089014.A18.21.0893|Swedish Government Strategic Research Area Grant in Materials Science||2013-04-262013-04-262013-04-30