Browsing Cietvielu fizikas institūts / Institute of Solid State Physics by Author "Rafalskij, Yuri"
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Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: The effect of the supercell size
Krack, M.; Bocharov, Dmitry; Rafalskij, Yuri; Kuzmin, Alexei; Purans, Juris (Elsevier B.V., 2020)Scandium fluoride (ScF3) belongs to a class of negative thermal expansion (NTE) materials. It shows a strong lattice contraction up to about 1000 K switching to expansion at higher temperatures. Here the NTE effect in ScF3 ... -
Negative thermal expansion of ScF3: First principles vs empirical molecular dynamics
Bocharov, Dmitry; Rafalskij, Yuri; Krack, Matthias; Putnina, Mara; Kuzmin, Alexei (Institute of Physics Publishing, 2019)The crystal lattice of cubic scandium fluorine (ScF3) exhibits negative thermal expansion (NTE) over a wide range of temperatures from 10 K to 1100 K. Here the NTE effect in ScF3 is studied using atomistic simulations based ...