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cond-mat.mtrl-sci2021
A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H
J. Magnus Rahm, Joakim Löfgren, Erik Fransson +1
Due to their ability to reversibly absorb/desorb hydrogen without hysteresis, Pd--Au nanoalloys have been proposed as materials for hydrogen sensing. For sensing, it is important t…
cond-mat.mtrl-sci2019
Structurally driven asymmetric miscibility in the phase diagram of W-Ti
Mattias Ångqvist, J. Magnus Rahm, Leili Gharaee +1
Phase diagrams for multi-component systems represent crucial information for understanding and designing materials but are very time consuming to assess experimentally. Computation…
cond-mat.mtrl-sci2019
icet - A Python library for constructing and sampling alloy cluster expansions
Mattias Ångqvist, William A. Muñoz, J. Magnus Rahm +5
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampl…