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Journal Article (8)
1.
Journal Article
124, 106102 (2020)
Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy. Physical Review Letters 2.
Journal Article
166, pp. 134 - 138 (2019)
Basal slip in laves phases: The synchroshear dislocation. Scripta Materialia 3.
Journal Article
4 (1), 64 (2018)
A machine learning approach to model solute grain boundary segregation. npj Computational Materials 4.
Journal Article
132, pp. 138 - 148 (2017)
Ab initio modelling of solute segregation energies to a general grain boundary. Acta Materialia 5.
Journal Article
118, pp. 259 - 268 (2016)
A QM/MM approach for low-symmetry defects in metals. Computational Materials Science 6.
Journal Article
80, pp. 194 - 204 (2014)
Atomistic simulations of the interaction of alloying elements with grain boundaries in Mg. Acta Materialia 7.
Journal Article
85 (14), 144301 (2012)
Ab initio calculations of rare-earth diffusion in magnesium. Physical Review B 8.
Journal Article
107 (21), pp. 2283 - 2291 (2009)
Reactions in viscous media: potential and free energy surfaces in solvent-solute coordinates. Molecular Physics Conference Paper (1)
9.
Conference Paper
Chen, L.-Q.; Militzer, M.; Botton, G.; Howe, J.; Sinclair, C. W. et al.). International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, PTM 2015, Whistler, BC, Canada, June 28, 2015 - July 03, 2015. International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Whistler, British Columbia (2015)
Multi-scale quantum mechanical calculations of solute-grain boundary interaction. In: PTM 2015 - Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, pp. 779 - 784 (Eds. Talk (1)
10.
Talk
High-throughput calculations and modelling of solute-GB segregation. Thermec 2018 Conference, Paris, France (2018)