Ab initio study of generalized collective excitations in molten NaI

被引：7

作者：

Bryk, Taras ^{[1
]}

Mryglod, Ihor

机构：

[1] Natl Acad Sci Ukraine, Inst Condensed Matter Phys, UA-79011 Lvov, Ukraine

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 18期

关键词：

ab initio calculations; hydrodynamics; liquid metals; molecular dynamics method; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MOLECULAR-DYNAMICS; BINARY-LIQUIDS; CHARGE-DENSITY; MODES; METALS; DEPENDENCE; TRANSITION; DISPERSION;

D O I：

10.1103/PhysRevB.79.184206

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A combination of ab initio molecular dynamics and parameter-free analysis of time-correlation functions based on the generalized collective mode approach is applied for the study of collective dynamics in a molten salt NaI beyond the hydrodynamic region and manifestation of collective excitations in dynamic structure factors. The dispersion and damping of acoustic and optic modes as well as the wave-number dependence of relaxation processes are discussed. Contributions from opticlike modes to the total and concentration dynamic structure factors are estimated. Analysis of the inelastic x-ray scattering (IXS)-weighted total dynamic structure factor at T=953 K is performed in order to verify the possibility of direct observation of optic modes in molten NaI in the IXS experiments.

引用

页数：10

共 35 条

[21]

Giaquinta P. V., 1976, Physics and Chemistry of Liquids, V5, P305, DOI 10.1080/00319107608084126

[22] DISPERSION OF COLLECTIVE EXCITATIONS IN A METALLIC-GLASS [J].

HAFNER, J .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1983, 16 (30) :5773-5792

[23]

Hansen J-P, 2013, Theory of Simple Liquids: With Applications to Soft Matter

[24] AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1994, 49 (20) :14251-14269

[25] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[26] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 47 (01) :558-561

[27] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[28] NORM-CONSERVING AND ULTRASOFT PSEUDOPOTENTIALS FOR FIRST-ROW AND TRANSITION-ELEMENTS [J].

KRESSE, G ;

HAFNER, J .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1994, 6 (40) :8245-8257

[29]

March N. H., 1984, Coulomb Liquids

[30]

Mrygiod I. M., 1998, Condensed Matter Physics, V1, P753

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