This page compiles publications that have utilized icet. If you want your own publication to show up in this list, please send an email with the subject line “New publication: <paper title>” to

E. Fransson, M. Gren, and G. Wahnström
Complexions and grain growth retardation: First-principles modeling of phase boundaries in WC-Co cemented carbides at elevated temperatures
Acta Materialia 216, 117128 (2021)
P. Ekborg-Tanner and P. Erhart
Hydrogen-Driven Surface Segregation in Pd Alloys from Atomic-Scale Simulations
Journal of Physical Chemstry C 125, 17248 (2021)
J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties
Chemstry of Materials 33, 4500 (2021)
J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd–Au–H
Acta Materialia 211, 116893 (2021)
M. Gren, E. Fransson, M. Ångqvist, P. Erhart, and Göran Wahnström
Modeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperatures
Physical Review Materials 5, 033804 (2021)
R. Ibragimova, P. Erhart, P. Rinke, and H.-P. Komsa
Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties
The Journal of Physical Chemistry Letters 12, 2377 (2021)
M. Fant, M. Ångqvist, A. Hellman, P. Erhart
To Every Rule There is an Exception: A Rational Extension of Loewenstein’s Rule
Angewandte Chemie 133, 5192 (2021)
J. M. Rahm, C. Tiburski, T. P. Rossi, F. A. A. Nugroho, S. Nilsson, C. Langhammer, and P. Erhart
A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications
Advanced Functional Materials 30, 2002122 (2020)
M. Ångqvist, J. M. Rahm, L. Gharaee, and P. Erhart
Structurally driven asymmetric miscibility in the phase diagram of W–Ti
Physical Review Materials 3, 30597 (2019)
M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. Erhart
ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions
Advanced Theory and Simulations 2, 1900015 (2019)
M. Ångqvist and P. Erhart
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations
Chemistry of Materials 29, 7554 (2017)
M. Ångqvist, D. O. Lindroth, and P. Erhart
Optimization of the Thermoelectric Power Factor:
Coupling between Chemical Order and Transport Properties
Chemistry of Materials 28, 6877 (2016)