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

Dragoni, D., Ceresoli, D., Marzari, N. (2018). Vibrational and thermoelastic properties of bcc iron from selected EAM potentials. COMPUTATIONAL MATERIALS SCIENCE, 152, 99-106 [10.1016/j.commatsci.2018.05.038].

Vibrational and thermoelastic properties of bcc iron from selected EAM potentials

Dragoni, D
;
2018

Abstract

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
Articolo in rivista - Articolo scientifico
iron, elastic constants, molecular dynamics, embedded atom potentials
English
2018
152
99
106
reserved
Dragoni, D., Ceresoli, D., Marzari, N. (2018). Vibrational and thermoelastic properties of bcc iron from selected EAM potentials. COMPUTATIONAL MATERIALS SCIENCE, 152, 99-106 [10.1016/j.commatsci.2018.05.038].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/231118
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