FP-LMTO study of the structure and magnetism of iron under high pressures

Qing Feng Zhan; Yong Kong; Zi Yu Chen; Fa Shen Li

FP-LMTO study of the structure and magnetism of iron under high pressures

Qing Feng Zhan, Yong Kong, Zi Yu Chen, Fa Shen Li

Lanzhou University

Research output: Contribution to journal › Article › peer-review

Abstract

Full-Potential-Linear-Muffin-Tin-Orbital(FP-LMTO) method was employed to study the structure and magnetism of iron. The three possible structures of iron were investigated over a range of atomic volumes in three magnetic states respectively. The total energies and magnetic moments in various volumes were obtained. The relations of pressure vs volume and bulk modulus vs volume were deduced also. The structural and magnetic stability of all the possible phases was discussed in different ranges of atomic volume. The α→ε phase transition pressure was evaluated. By comparing our results with the experimental ones, they are in good agreement.

Original language	English
Pages (from-to)	2476
Number of pages	1
Journal	Wuli Xuebao/Acta Physica Sinica
Volume	49
Issue number	12
State	Published - Dec 2000
Externally published	Yes

Keywords

Bain transformation
FP-LMTO

Cite this

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title = "FP-LMTO study of the structure and magnetism of iron under high pressures",

abstract = "Full-Potential-Linear-Muffin-Tin-Orbital(FP-LMTO) method was employed to study the structure and magnetism of iron. The three possible structures of iron were investigated over a range of atomic volumes in three magnetic states respectively. The total energies and magnetic moments in various volumes were obtained. The relations of pressure vs volume and bulk modulus vs volume were deduced also. The structural and magnetic stability of all the possible phases was discussed in different ranges of atomic volume. The α→ε phase transition pressure was evaluated. By comparing our results with the experimental ones, they are in good agreement.",

keywords = "Bain transformation, FP-LMTO",

author = "Zhan, \{Qing Feng\} and Yong Kong and Chen, \{Zi Yu\} and Li, \{Fa Shen\}",

year = "2000",

month = dec,

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volume = "49",

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TY - JOUR

T1 - FP-LMTO study of the structure and magnetism of iron under high pressures

AU - Zhan, Qing Feng

AU - Kong, Yong

AU - Chen, Zi Yu

AU - Li, Fa Shen

PY - 2000/12

Y1 - 2000/12

N2 - Full-Potential-Linear-Muffin-Tin-Orbital(FP-LMTO) method was employed to study the structure and magnetism of iron. The three possible structures of iron were investigated over a range of atomic volumes in three magnetic states respectively. The total energies and magnetic moments in various volumes were obtained. The relations of pressure vs volume and bulk modulus vs volume were deduced also. The structural and magnetic stability of all the possible phases was discussed in different ranges of atomic volume. The α→ε phase transition pressure was evaluated. By comparing our results with the experimental ones, they are in good agreement.

AB - Full-Potential-Linear-Muffin-Tin-Orbital(FP-LMTO) method was employed to study the structure and magnetism of iron. The three possible structures of iron were investigated over a range of atomic volumes in three magnetic states respectively. The total energies and magnetic moments in various volumes were obtained. The relations of pressure vs volume and bulk modulus vs volume were deduced also. The structural and magnetic stability of all the possible phases was discussed in different ranges of atomic volume. The α→ε phase transition pressure was evaluated. By comparing our results with the experimental ones, they are in good agreement.

KW - Bain transformation

KW - FP-LMTO

UR - https://www.scopus.com/pages/publications/0043184663

M3 - 文章

AN - SCOPUS:0043184663

SN - 1000-3290

VL - 49

SP - 2476

JO - Wuli Xuebao/Acta Physica Sinica

JF - Wuli Xuebao/Acta Physica Sinica

IS - 12

ER -

FP-LMTO study of the structure and magnetism of iron under high pressures

Abstract

Keywords

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