Browsing Zinātniskie raksti (CFI) / Scientific articles 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 ...