2016/05/11 by Daniele Dragoni, Dragoni, Daniele, Davide Ceresoli +3
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #FOS: Physical sciences #High-pressure geophysics and materials #Material Properties and Failure Mechanisms #Materials Science (cond-mat.mtrl-sci) #Nuclear Materials and Properties #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1605.03334
22 pages, 10 figures, 1 table
openalex publication_date 2016/05/11 · arxiv created 2018/05/17 · arxiv updated 2018/05/18 · openalex created_date 2022/10/04 · openalex updated_date 2026/07/28
A comprehensive, critical study of the vibrational, thermodynamic and thermoelastic properties of bcc iron is presented, using well established semi-empirical embedded-atom method potentials available in the literature. Classical molecular dynamics simulations are used to address temperature effects, where dynamical matrices are constructed as a time average of the second moment of the atomic displacements. The C11, C44, C' elastic constants are then obtained from the sound velocities along high symmetry directions in reciprocal space. Results are compared to ultrasonic measurements and highlight the limitations of the potentials considered here in describing thermoelastic properties.