Publications¶
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 icet@materialsmodeling.org.
- XII
- E. Fransson, M. Gren, and G. WahnströmComplexions and grain growth retardation: First-principles modeling of phase boundaries in WC-Co cemented carbides at elevated temperaturesActa Materialia 216, 117128 (2021)
- XI
- P. Ekborg-Tanner and P. ErhartHydrogen-Driven Surface Segregation in Pd Alloys from Atomic-Scale SimulationsJournal of Physical Chemstry C 125, 17248 (2021)
- X
- J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. ErhartOrder–Disorder Transition in Inorganic Clathrates Controls Electrical Transport PropertiesChemstry of Materials 33, 4500 (2021)
- IX
- J. M. Rahm, J. Löfgren, E. Fransson, and P. ErhartA tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd–Au–HActa Materialia 211, 116893 (2021)
- VIII
- M. Gren, E. Fransson, M. Ångqvist, P. Erhart, and Göran WahnströmModeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperaturesPhysical Review Materials 5, 033804 (2021)
- VII
- R. Ibragimova, P. Erhart, P. Rinke, and H.-P. KomsaSurface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic PropertiesThe Journal of Physical Chemistry Letters 12, 2377 (2021)
- VI
- M. Fant, M. Ångqvist, A. Hellman, P. ErhartTo Every Rule There is an Exception: A Rational Extension of Loewenstein’s RuleAngewandte Chemie 133, 5192 (2021)
- V
- J. M. Rahm, C. Tiburski, T. P. Rossi, F. A. A. Nugroho, S. Nilsson, C. Langhammer, and P. ErhartA Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic ApplicationsAdvanced Functional Materials 30, 2002122 (2020)
- IV
- M. Ångqvist, J. M. Rahm, L. Gharaee, and P. ErhartStructurally driven asymmetric miscibility in the phase diagram of W–TiPhysical Review Materials 3, 30597 (2019)
- III
- M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. ErhartICET – A Python Library for Constructing and Sampling Alloy Cluster ExpansionsAdvanced Theory and Simulations 2, 1900015 (2019)
- II
- M. Ångqvist and P. ErhartUnderstanding chemical ordering in intermetallic clathrates from atomic scale simulationsChemistry of Materials 29, 7554 (2017)
- I
- M. Ångqvist, D. O. Lindroth, and P. ErhartOptimization of the Thermoelectric Power Factor:Coupling between Chemical Order and Transport PropertiesChemistry of Materials 28, 6877 (2016)