3 papers
cond-mat.mtrl-sci2019
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals
Erik Fransson, Paul Erhart
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessa…
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…
cond-mat.mtrl-sci2018
The hiphive package for the extraction of high-order force constants by machine learning
Fredrik Eriksson, Erik Fransson, Paul Erhart
The efficient extraction of force constants (FCs) is crucial for the analysis of many thermodynamic materials properties. Approaches based on the systematic enumeration of finite d…