Atomic configurations in close-packed Lennard-Jones systems

Journal Article · Tue Sep 01 04:00:00 EDT 1987 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00751665· OSTI ID:5326705

Medvedev, N N; Voloshin, V P; Naberukhin, Yu I

New form characteristics are proposed for Delone simplexes, which enable one to identify tetrahedral and octahedral atomic configurations. Good tetrahedral and octahedral cavities are found to be characteristics elements in disordered packings of hard spheres and particularly of soft ones. The proportion of tetrahedra is found to be larger than that in FCC crystals.

• OSTI ID: 5326705
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 28:2; ISSN JSTCA
• Country of Publication: United States
• Language: English

Related Subjects

657002* -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
AMORPHOUS STATE
ATOMIC MODELS
ATOMS
CRYSTAL LATTICES
CRYSTAL MODELS
CRYSTAL STRUCTURE
CRYSTALS
ELECTRONIC STRUCTURE
LENNARD-JONES POTENTIAL
MATHEMATICAL MODELS
MATHEMATICS
MECHANICS
MORSE POTENTIAL
ORDER PARAMETERS
ORDER-DISORDER TRANSFORMATIONS
PHASE TRANSFORMATIONS
POTENTIALS
STATISTICAL MECHANICS
TOPOLOGY