First-principles thermoelasticity of bcc iron under pressure

Abstract

We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the first-principles linear response linear-muffin-tin-orbital method and the generalized-gradient approximation. We include the electronic excitation contributions to the free energy from the band structures, and phonon contributions from quasi-harmonic lattice dynamics. We make detailed comparisons between our calculated elastic moduli and their temperature and pressure dependences with available experimental and theoretical data.

5 figures, 2 tables

References in corpus (5)

• Linear-response theory and lattice dynamics: a muffin-tin orbital approach
• Electron-phonon interactions and related physical properties of metals from linear-response theory
• First-Principles Elastic Constants for the hcp Transition Metals Fe, Co, and Re at High Pressure
• High Pressure Thermoelasticity of Body-centered Cubic Tantalum
• Lattice dynamics and thermodynamics of bcc iron at pressure: first-principles linear response study

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• Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe
• Understanding the mechanical properties of reduced activation steels