Published 1981 | Version v1
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Molecular dynamics study of sodium using a model pseudopotential

Creators

Description

The dynamics of sodium is investigated using the coulomb and Born-Mayer interaction augmented by a model pseudopotential to represent the electron interactions including screening, exchange, and correlation. The model parameters were previously determined and have been shown to accurately reproduce experimental equation-of-state, lattice vibration, and crystal phase properties of sodium in the harmonic limit. In this paper the equation-of-state and structural properties are examined in molecular dynamics calculations. The long range effects of the potential are included. Typically, each particle interacts with about 500 neighbors. The calculated equation of state of sodium in the hcp, bcc, and liquid structures is discussed

Availability note (English)

MF available from INIS under the Report Number; Available from NTIS., PC A02/MF A01.

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Additional details

Publishing Information

Imprint Pagination
5 p.
Report number
LA-UR--81-1889

Conference

Title
APS conference on shock waves in condensed matter.
Dates
23 - 25 Jun 1981.
Place
Menlo Park, CA, USA.

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
12631990
Subject category
S36: MATERIALS SCIENCE;
Resource subtype / Literary indicator
Conference, Numerical Data
Descriptors DEI
BCC LATTICES; CRYSTAL STRUCTURE; CRYSTAL-PHASE TRANSFORMATIONS; EQUATIONS OF STATE; HCP LATTICES; LATTICE PARAMETERS; LIQUID METALS; MOLECULAR MODELS; SODIUM; THEORETICAL DATA; VIBRATIONAL STATES
Descriptors DEC
ALKALI METALS; CRYSTAL LATTICES; CUBIC LATTICES; DATA; ELEMENTS; ENERGY LEVELS; EQUATIONS; EXCITED STATES; FLUIDS; HEXAGONAL LATTICES; INFORMATION; LIQUIDS; MATHEMATICAL MODELS; METALS; NUMERICAL DATA; PHASE TRANSFORMATIONS

Optional Information

Secondary number(s)
CONF-810684--31.