Published December 1, 2020 | Version v1
Journal article

Does the embedded atom model have predictive power?

  • 1. National University of Science and Technology MISIS, Leninskii prosp. 4, 119049 Moscow (Russian Federation)

Description

Potassium, rubidium, aluminum, iron, nickel, and tin embedded atom models (EAMs) have been used as examples to ascertain how well the properties of a metal are described by EAM potentials calculated from the shape of shock adiabats and/or static compression data (from a function of cold pressure). Verification of the EAM potential implies an evaluation of its predictive power and an analysis of the agreement with experiment both at 0 or 298 K and under shock compression. To obtain consistent results, all contributions of collectivized electrons to energy and pressure need to be taken into consideration, especially in transition metals. Taking account of or ignoring electron contributions has little effect on the calculated melting lines of the models, self-diffusion coefficients, and viscosity. The shape of the melting line is sensitive to the behavior of the repulsive branch of the pair contribution to the EAM potential at small distances. (reviews of topical problems)

Availability note (English)

Available from http://dx.doi.org/10.3367/UFNe.2020.01.038761

Additional details

Identifiers

Publishing Information

Journal Title
Physics Uspekhi
Journal Volume
63
Journal Issue
12
Journal Page Range
p. 1161-1187
ISSN
1063-7869

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
53035459
Subject category
S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
Descriptors DEI
ALUMINIUM; COMPRESSION; ELECTRONS; EVALUATION; IRON; MELTING; NICKEL; POTASSIUM; POTENTIALS; RUBIDIUM; SELF-DIFFUSION; TEMPERATURE RANGE 0273-0400 K; VISCOSITY
Descriptors DEC
ALKALI METALS; DIFFUSION; ELEMENTARY PARTICLES; ELEMENTS; FERMIONS; LEPTONS; METALS; PHASE TRANSFORMATIONS; TEMPERATURE RANGE; TRANSITION ELEMENTS