Abstract
The authors present investigations of the structure of liquid 3d and 4d transition metals using molecular dynamics simulations, thermodynamic perturbation theories, and integral-equation techniques. The effective pair interactions are calculated within a hybridized nearly-free-electron-tight-binding theory. The parameters determining the d electron contribution to the potential are deduced from the known electronic properties of the crystalline metals, the core radius of the pseudopotential specifying the s-electron contribution is determined by a molecular-dynamics fit of the liquid structure. The resulting pair interactions are used to test the applicability of liquid state perturbation techniques and integral equations to liquid transition metals.
Keywords
PseudopotentialIntegral equationPerturbation (astronomy)Molecular dynamicsTransition metalPerturbation theory (quantum mechanics)ElectronFree electron modelPair potentialElectronic structureLiquid metalPhysicsChemistryChemical physicsThermodynamicsAtomic physicsCondensed matter physicsComputational chemistryQuantum mechanicsMathematics
Affiliated Institutions
Related Publications
<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-tem...
Phonon-phonon interactions in transition metals
In this paper the phonon self energy produced by anharmonicity is calculated\nusing second order many body perturbation theory for all bcc, fcc and hcp\ntransition metals. The s...
<i>Ab initio</i>up to the melting point: Anharmonicity and vacancies in aluminum
We propose a fully ab initio based integrated approach to determine the volume and temperature dependent free-energy surface of nonmagnetic crystalline solids up to the melting ...
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
The lead chalcogenides represent an important family of functional materials,\nin particular due to the benchmark high-temperature thermoelectric performance\nof PbTe. A number ...
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. I...
Publication Info
- Year
- 1991
- Type
- article
- Volume
- 3
- Issue
- 11
- Pages
- 1589-1602
- Citations
- 61
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
61
OpenAlex
Cite This
Ch. Hausleitner,
Gerhard Kahl,
J. Häfner
(1991).
Liquid structure of transition metals: investigations using molecular dynamics and perturbation- and integral-equation techniques.
Journal of Physics Condensed Matter
, 3
(11)
, 1589-1602.
https://doi.org/10.1088/0953-8984/3/11/017
Identifiers
- DOI
- 10.1088/0953-8984/3/11/017