Free energy of bcc iron:: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions

被引：151

作者：

Koermann, F. ^{[1
]}

Dick, A. ^{[1
]}

Grabowski, B. ^{[1
]}

Hallstedt, B. ^{[2
]}

Hickel, T. ^{[1
]}

Neugebauer, J. ^{[1
]}

机构：

[1] Max Planck Inst Eisenforsch GmbH, D-40237 Dusseldorf, Germany

[2] Rhein Westfal TH Aachen, Aachen, Germany

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.78.033102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present ab initio derived thermodynamic properties of ferromagnetic bcc iron up to the bcc-fcc phase-transition temperature (1200 K), including vibrational, electronic, and magnetic contributions. The quasiharmonic approximation and finite-temperature density-functional theory are employed to account for vibrational and electronic excitations. The magnetic contribution is derived from the solution of the quantum Heisenberg model within many-body theory using the mean-field and random-phase approximation. The calculated thermodynamic properties show an excellent agreement with available experimental data and reveal the necessity to consider all three types of excitations.

引用

页数：4

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