Ab initio determination of electrical and thermal conductivity of liquid aluminum

被引：110

作者：

Recoules, V

Crocombette, JP

机构：

[1] CEA, DAM Ile France, Dept Phys Theor & Appl, F-91680 Bruyeres Le Chatel, France

[2] CEA, DEN, DMN, SRMP, F-91191 Gif Sur Yvette, France

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.72.104202

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present here a technique to compute electronic thermal conductivity of fluids using quantum-molecular dynamics and the formulation of Chester-Tellung for the Kubo-Greenwood formula. In order to validate our implementation, the electrical and thermal conductivities of liquid aluminum were determined from 70 K above the melting point up to 10 000 K. Results agree well with experimental data for Al at 1000 K. The Lorentz number, defined as K/sigma T, where K is the thermal conductivity, sigma is the electrical conductivity, and T is the temperature, is close to the ideal value of 2.44x10(-8) for metals, and the Wiedemann-Franz law is verified.

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页数：4

相关论文

共 28 条

[1] Kohn-Sham ab initio molecular dynamics study of liquid Al near melting -: art. no. 134206 [J].

Alemany, MMG ;

Gallego, LJ ;

González, DJ .

PHYSICAL REVIEW B, 2004, 70 (13) :134206-1

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

BLOCHL, PE .

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

[3] LAW OF WIEDEMANN AND FRANZ [J].

CHESTER, GV ;

THELLUNG, A .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1961, 77 (497) :1005-&

[4] Electrical conductivity and equation-of-state study of warm dense copper:: Measurements and quantum molecular dynamics calculations -: art. no. 064203 [J].

Clérouin, J ;

Renaudin, P ;

Laudernet, Y ;

Noiret, P ;

Desjarlais, MP .

PHYSICAL REVIEW B, 2005, 71 (06)

[5] Electrical conductivity for warm, dense aluminum plasmas and liquids [J].

Desjarlais, MP ;

Kress, JD ;

Collins, LA .

PHYSICAL REVIEW E, 2002, 66 (02)

[6]

Gathers G. R., 1983, International Journal of Thermophysics, V4, P209, DOI 10.1007/BF00502353

[7] Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory [J].

Gonze, X ;

Lee, C .

PHYSICAL REVIEW B, 1997, 55 (16) :10355-10368

[8] First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm. [J].

Gonze, X .

PHYSICAL REVIEW B, 1997, 55 (16) :10337-10354

[9] First-principles computation of material properties: the ABINIT software project [J].

Gonze, X ;

Beuken, JM ;

Caracas, R ;

Detraux, F ;

Fuchs, M ;

Rignanese, GM ;

Sindic, L ;

Verstraete, M ;

Zerah, G ;

Jollet, F ;

Torrent, M ;

Roy, A ;

Mikami, M ;

Ghosez, P ;

Raty, JY ;

Allan, DC .

COMPUTATIONAL MATERIALS SCIENCE, 2002, 25 (03) :478-492

[10] THE BOLTZMANN EQUATION IN THE THEORY OF ELECTRICAL CONDUCTION IN METALS [J].

GREENWOOD, DA .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1958, 71 (460) :585-596