Liquid Aluminum: atomic diffusion and viscosity from ab initio molecular dynamics.
Liquid Aluminum: atomic diffusion and viscosity from ab initio molecular dynamics.
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DOI：
10.1038/srep03135
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发表时间：
2013-11-05
影响因子：
4.6
通讯作者：
Pasturel, Alain
中科院分区：
文献类型：
--
作者：
Jakse, Noel;Pasturel, Alain
We present a study of dynamic properties of liquid aluminum using density-functional theory within the local-density (LDA) and generalized gradient (GGA) approximations. We determine the temperature dependence of the self-diffusion coefficient as well the viscosity using direct methods. Comparisons with experimental data favor the LDA approximation to compute dynamic properties of liquid aluminum. We show that the GGA approximation induce more important backscattering effects due to an enhancement of the icosahedral short range order (ISRO) that impact directly dynamic properties like the self-diffusion coefficient. All these results are then used to test the Stokes-Einstein relation and the universal scaling law relating the diffusion coefficient and the excess entropy of a liquid.
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影响因子：
2.4
作者：
Jakse, N;Charpentier, I
通讯作者：
Charpentier, I
影响因子：
4.4
作者：
CARNAHAN, NF;STARLING, KE
通讯作者：
STARLING, KE
影响因子：
2.9
作者：
BARANYAI, A;EVANS, DJ
通讯作者：
EVANS, DJ
影响因子：
2.9
作者：
ALLEY, WE;ALDER, BJ
通讯作者：
ALDER, BJ
影响因子：
4.3
作者：
Assael, MJ;Kakosimos, K;Wakeham, WA
通讯作者：
Wakeham, WA