147 citations · 798 across the 19 of their papers we have counts for
4 papers · 1 filter
High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials
Jong Hyun Jung, Prashanth Srinivasan, Axel Forslund +1
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the re…
Dissolution and Recrystallization Behavior of Li3PS4 in Different Organic Solvents
Kerstin Wissel, Luise M. Riegger, Christian Schneider +9
Solid state batteries can be built based on thiophosphate electrolytes such as beta-Li3PS4. For the preparation of these electrolytes, various solvent-based routes have been report…
Dynamic stabilization of perovskites at elevated temperatures: A comparison between cubic BaFeO and vacancy-ordered monoclinic BaFeO
Yongliang Ou, Yuji Ikeda, Oliver Clemens +1
The impact of ordered vacancies on the dynamic stability of perovskites is investigated under the framework with a focus on cubic BaFeO () an…
Atomistic simulations of the deformation behavior of an Nb nanowire embedded in a NiTi shape memory alloy
Jung Soo Lee, Won-Seok Ko, Blazej Grabowski
The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynami…