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Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Presentation Title Anharmonicity in BCC Chromium
Author(s) Camille M. Bernal-Choban, Hillary Smith, Brent Fultz
On-Site Speaker (Planned) Camille M. Bernal-Choban
Abstract Scope Phonon densities of states (DOS) of bcc chromium were measured from 6-1493 K using inelastic neutron scattering and compared to ab-initio calculations performed within the temperature-dependent effective potential (TDEP) framework. The energies of the low transverse modes were observed to decrease approximately 12% over this range of temperature, giving a non-harmonic contribution to the entropy of more than 0.1 kB/atom. Non-harmonic behavior is also observed in the remaining phonon branches. Temperature-dependent anharmonicities (phonon-phonon interactions) were calculated with TDEP, which is based on density functional theory (DFT). Effects of higher-order excitations on the entropy, free energy, and isobaric heat capacity of chromium are also investigated, and the resulting agreement with experimental data is discussed.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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