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4 papers · 2 filters
Crystal nucleation and cluster-growth kinetics in a model glass under shear
Anatolii Mokshin, J. -L. Barrat
Crystal nucleation and growth processes induced by an externally applied shear strain in a model metallic glass are studied by means of nonequilibrium molecular dynamics simulation…
Multi-Orbital Molecular Compound (TTM-TTP)I_3: Effective Model and Fragment Decomposition
Masahisa Tsuchiizu, Yukiko Omori, Yoshikazu Suzumura +4
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio cal…
Is room temperature ferromagnetism possible in K-doped SnO2?
S. K. Srivastava, P. Lejay, B. Barbara +3
Ab initio studies have theoretically predicted room temperature ferromagnetism in crystalline SnO2, ZrO2 and TiO2 doped with non magnetic element from the 1A column as K and Na. Ou…
Molecular dynamics simulations of glassy polymers
Jean-Louis Barrat, Joerg Baschnagel, Alexei Lyulin
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. T…