Open AccessFirst-principles calculations of structures, properties and high pressures effects of Fe
Author(s) -
Sun Bo,
Shaojun Liu,
Suqing Duan,
Weiliang Zhu
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.1598
Subject(s) - magnetism , lattice constant , materials science , plane wave , atom (system on chip) , density functional theory , magnetic moment , crystal structure , computation , condensed matter physics , lattice (music) , electronic structure , thermodynamics , atomic physics , physics , crystallography , diffraction , chemistry , quantum mechanics , algorithm , computer science , acoustics , embedded system
In this paper, we performed first-principles calculations for iron with different crystal structures based on density-function theory, employing the pseudopotentional and plane-wave method. We set the computational precision of energy to 0.01 eV/atom and made total-energy calculations. The calculated results show that: 1) The bcc iron undergoes a pressure-induced phase transform to hcp structure at about 15 GPa, which is in good-agreement with the experimental values; 2) The magnetic moment decreases with increasing pressure, which demonstrates that the high pressures will destroy the magnetism of iron; 3) The ratio of lattice parameters of hcp structure, c/a, will slowly increase with the pressure increasing. When set to a constant about 1.59, the c/a value can give the energy computation precision of 0.01 eV/atom under the pressures in the earth core.