Ab initio study of the structure and dynamics of bulk liquid Fe

被引：30

作者：

Marques, M. ^{[1
]}

Gonzalez, L. E. ^{[1
]}

Gonzalez, D. J. ^{[1
]}

机构：

[1] Univ Valladolid, Dept Fis Teor, E-47011 Valladolid, Spain

来源：

PHYSICAL REVIEW B | 2015年 / 92卷 / 13期

关键词：

TOTAL-ENERGY CALCULATIONS; MOLECULAR-DYNAMICS; X-RAY; COLLECTIVE EXCITATIONS; TRANSVERSE EXCITATIONS; DENSITY-FLUCTUATIONS; HIGH-PRESSURES; IRON; VISCOSITY; METALS;

D O I：

10.1103/PhysRevB.92.134203

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Several static and dynamic properties of bulk liquid Fe at a thermodynamic state near its triple point have been evaluated by ab initio molecular dynamics simulations. The calculated static structure shows very good agreement with the available experimental data, including an asymmetric second peak in the structure factor which underlines a substantial local icosahedral short-range order in the liquid. The dynamical structure reveals propagating density fluctuations, with an associated dispersion relation which closely follows the experimental data. The dynamic structure factors S(q,omega) show a good agreement with their experimental counterparts which have been recently measured by an inelastic x-ray scattering experiment. The dynamical processes behind the S(q,omega) have been analyzed by using a model with two decay channels (a fast and a slow) associated with the relaxations of the collective excitations. The recent finding of transverselike excitation modes in the IXS data is analyzed by using the present ab initio simulation results. Several transport coefficients have been evaluated and the results are compared with the available experimental data.

引用

页数：12

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