Universität zu Köln

Mausbach, Peter, Fingerhut, Robin and Vrabec, Jadran ORCID: 0000-0002-7947-4051 (2020). Structure and dynamics of the Lennard-Jones fcc-solid focusing on melting precursors. J. Chem. Phys., 153 (10). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

The Lennard-Jones potential is taken as a basis to study the structure and dynamics of the face centered cubic (fcc) solid along an isochore from low temperatures up to the solid/fluid transition. The Z method is applied to estimate the melting point. Molecular dynamics simulations are used to calculate the pair distribution function, numbers of nearest neighbors, and the translational order parameter, analyzing the weakening of the fcc-symmetry due to emerging premelting effects. A range of dynamic properties, such as the mean-squared displacement, non-Gaussian parameter, Debye-Waller factor, and vibrational density of states, is considered for the analysis of the solid state. All of these parameters clearly show that bulk mobility is activated at about 2/3 of the melting temperature, known as the Tammann temperature. This indicates that vibrational motion of atoms is not maintained exclusively in the entire stable solid state and that collective atomic motion constitutes a precursor of the melting process.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Mausbach, Peter UNSPECIFIED UNSPECIFIED UNSPECIFIED Fingerhut, Robin UNSPECIFIED UNSPECIFIED UNSPECIFIED Vrabec, Jadran UNSPECIFIED orcid.org/0000-0002-7947-4051 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-319196
DOI:	10.1063/5.0015371
Journal or Publication Title:	J. Chem. Phys.
Volume:	153
Number:	10
Date:	2020
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language MOLECULAR SIMULATION TOOL; THERMODYNAMIC PROPERTIES; LIMIT; MS2; DIFFUSION Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/31919