Lattice electrical resistivity of magnetic bcc iron from first-principles calculations

被引：48

作者：

Alfe, Dario ^{[1
,2
]}

Pozzo, Monica ^{[1
,2
]}

Desjarlais, Michael P. ^{[3
]}

机构：

[1] UCL, Dept Earth Sci, Dept Phys & Astron, London Ctr Nanotechnol, London WC1E 6BT, England

[2] UCL, Thomas Young Ctr UCL, London WC1E 6BT, England

[3] Sandia Natl Labs, Pulsed Power Sci Ctr, Albuquerque, NM 87185 USA

来源：

PHYSICAL REVIEW B | 2012年 / 85卷 / 02期

基金：

英国工程与自然科学研究理事会;

关键词：

GENERALIZED-GRADIENT APPROXIMATION; 1ST PRINCIPLES CALCULATIONS; EARTHS CORE CONDITIONS; AUGMENTED-WAVE METHOD; LIQUID-IRON; MOLECULAR-DYNAMICS; BRILLOUIN-ZONE; METALS; CONDUCTIVITY; SIMULATIONS;

D O I：

10.1103/PhysRevB.85.024102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have calculated the lattice contribution to the electrical resistivity of body-centered-cubic iron at ambient pressure and two temperatures, 300 K and 500 K, using density functional theory and the Kubo-Greenwood formula. We performed extensive size and k-point sampling tests by including up to 1024-atom cells and up to 10 k points. The calculated resistivities fall within the range of the experimental estimates at 500 K, and overestimate it by only similar to 5% at 300 K.

引用

页数：4

共 44 条

[1] Structure and dynamics of liquid iron under Earth's core conditions [J].

Alfè, D ;

Kresse, G ;

Gillan, MJ .

PHYSICAL REVIEW B, 2000, 61 (01) :132-142

[2] Iron under Earth's core conditions:: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations -: art. no. 165118 [J].

Alfè, D ;

Price, GD ;

Gillan, MJ .

PHYSICAL REVIEW B, 2002, 65 (16) :1-11

[3] The melting curve of iron at the pressures of the Earth's core from ab initio calculations [J].

Alfè, D ;

Gillan, MJ ;

Price, GD .

NATURE, 1999, 401 (6752) :462-464

[4] Ab initio molecular dynamics, a simple algorithm for charge extrapolation [J].

Alfè, D .

COMPUTER PHYSICS COMMUNICATIONS, 1999, 118 (01) :31-33

[5] Temperature of the inner-core boundary of the Earth: Melting of iron at high pressure from first-principles coexistence simulations [J].

Alfe, Dario .

PHYSICAL REVIEW B, 2009, 79 (06)

[6] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].

ANDERSEN, HC .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (04) :2384-2393

[7] AN EXPERIMENTAL INVESTIGATION OF THE ELECTRICAL AND THERMAL CONDUCTIVITY OF IRON AND SOME DILUTE IRON ALLOYS AT TEMPERATURES ABOVE 100-DEGREES-K [J].

BACKLUND, NG .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1961, 20 (1-2) :1-16

[8] MEAN-VALUE POINT IN BRILLOUIN ZONE [J].

BALDERESCHI, A .

PHYSICAL REVIEW B, 1973, 7 (12) :5212-5215

[9] ELASTICITY AND CONSTITUTION OF THE EARTH INTERIOR [J].

BIRCH, F .

JOURNAL OF GEOPHYSICAL RESEARCH, 1952, 57 (02) :227-286

[10] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

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