TY  - JOUR
AU  - Kalikka, J.
AU  - Akola, Jaakko
AU  - Jones, R. O.
AU  - Schober, H. R.
TI  - Density functional and classical simulations of liquid and glassy selenium
JO  - Physical review / B
VL  - 102
IS  - 10
SN  - 2469-9950
CY  - Woodbury, NY
PB  - Inst.
M1  - FZJ-2020-03230
SP  - 104202
PY  - 2020
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000571652100002
DO  - DOI:10.1103/PhysRevB.102.104202
UR  - https://juser.fz-juelich.de/record/884736
ER  -