Publications

This page compiles some publications that have utilized icet.

[XII]
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)
doi: 10.1016/j.actamat.2021.117128
[XI]
P. Ekborg-Tanner and P. Erhart
Hydrogen-Driven Surface Segregation in Pd Alloys from Atomic-Scale Simulations
Journal of Physical Chemistry C 125, 17248 (2021)
doi: 10.1021/acs.jpcc.1c00575
[X]
J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties
Chemistry of Materials 33, 4500 (2021)
doi: 10.1021/acs.chemmater.1c00731
[IX]
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)
doi: 10.1016/j.actamat.2021.116893
[VIII]
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)
doi: 10.1103/PhysRevMaterials.5.033804
[VII]
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)
doi: 10.1021/acs.jpclett.0c03710
[VI]
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)
doi: 10.1002/ange.202013256
[V]
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)
doi: 10.1002/adfm.202002122
[IV]
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)
doi: 10.1103/PhysRevMaterials.3.073605
[III]
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)
doi: 10.1002/adts.201900015
[II]
M. Ångqvist and P. Erhart
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations
Chemistry of Materials 29, 7554 (2017)
doi: 10.1021/acs.chemmater.7b02686
[I]
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)
doi: 10.1021/acs.chemmater.6b02117