5 papers · 1 filter
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…
Efficient construction of linear models in materials modeling and applications to force constant expansions
Erik Fransson, Fredrik Eriksson, Paul Erhart
Linear models, such as force constant (FC) and cluster expansions, play a key role in physics and materials science. While they can in principle be parametrized using regression an…
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…
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…
Thermal conductivity in intermetallic clathrates: A first principles perspective
Daniel O. Lindroth, Joakim Brorsson, Erik Fransson +3
Inorganic clathrates such as BaGaGe and BaAlSi commonly exhibit very low thermal conductivities. A quantitative computational description of t…