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000884736 1001_ $$00000-0001-7539-0785$$aKalikka, J.$$b0
000884736 245__ $$aDensity functional and classical simulations of liquid and glassy selenium
000884736 260__ $$aWoodbury, NY$$bInst.$$c2020
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000884736 520__ $$aMolecular 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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000884736 536__ $$0G:(DE-Juel1)jiff05_20190501$$aDensity functional calculations with molecular dynamics -- amorphous and crystalline materials (jiff05_20190501)$$cjiff05_20190501$$fDensity functional calculations with molecular dynamics -- amorphous and crystalline materials$$x1
000884736 536__ $$0G:(DE-Juel1)jiff07_20160501$$aDynamics of glasses and their melts (jiff07_20160501)$$cjiff07_20160501$$fDynamics of glasses and their melts$$x2
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000884736 7001_ $$0P:(DE-Juel1)130741$$aJones, R. O.$$b2$$eCorresponding author
000884736 7001_ $$0P:(DE-Juel1)130955$$aSchober, H. R.$$b3
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