First-principles thermoelasticity of bcc iron under pressure
نویسندگان
چکیده
منابع مشابه
First-principles thermoelasticity of bcc iron under pressure
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 fr...
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We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first-principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon dispersion and phonon density of states, both at ambient and high pressures, show good agreement with inelastic neutron scattering data. We find the free en...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2006
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.74.214111