Journal Article

FZJ-2020-03230

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Density functional and classical simulations of liquid and glassy selenium

Kalikka, J. ; Akola, J.FZJ* ; Jones, R. O. (Corresponding author)FZJ* ; Schober, H. R.FZJ*

2020
Inst. Woodbury, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/25715  doi:10.1103/PhysRevB.102.104202

Abstract: Molecular dynamics simulations of liquid and glassy selenium have been carried out using density functional (400–773 K, 600 atoms) and classical force field (290–500 K, 5488 atoms) methods. Structural features (structure factors, pair distribution functions, bond lengths, bond and dihedral angles, cavities) and dynamical properties (diffusion coefficients, power spectra, sound velocity, collective excitations, bond lifetimes) agree well with experimental data where available. The structures are predominantly chainlike, with a small fraction of rings with a range of sizes, and large cavity volumes lead to flexible chains. It is striking that the density functional simulations show very few Se8 rings at 600 K and below.

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Contributing Institute(s):

1. Theoretische Nanoelektronik (PGI-2)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA - HPC (JARA-HPC)

Research Program(s):

1. 144 - Controlling Collective States (POF3-144) (POF3-144)
2. Density functional calculations with molecular dynamics -- amorphous and crystalline materials (jiff05_20190501) (jiff05_20190501)
3. Dynamics of glasses and their melts (jiff07_20160501) (jiff07_20160501)

Appears in the scientific report 2020

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Electronics and Telecommunications Collection ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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