Browsing Raksti konferenču krājumā un tēzes (CFI) / Conference Papers and Abstracts by Author "Krack, Matthias"

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    • 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 ...