Publications
Journal Article (30)
1.
Journal Article
21 (12), 123020 (2019)
Imaging individual solute atoms at crystalline imperfections in metals. New Journal of Physics 2.
Journal Article
123 (23), 235501 (2019)
Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio. Physical Review Letters 3.
Journal Article
9 (1), 9047 (2019)
Role of hole confinement in the recombination properties of InGaN quantum structures. Scientific Reports 4.
Journal Article
9 (1), 15907 (2019)
Al5+αSi5+δN12, a new Nitride compound. Scientific Reports 5.
Journal Article
5 (1), 80 (2019)
Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 6.
Journal Article
5 (1), 55 (2019)
Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials. npj Computational Materials 7.
Journal Article
3 (11), 113603 (2019)
Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy. Physical Review Materials 8.
Journal Article
100 (10), 104110 (2019)
Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium. Physical Review B 9.
Journal Article
3, 084407 (2019)
Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams. Physical Review Materials 10.
Journal Article
111, 106520 (2019)
Invar effects in FeNiCo medium entropy alloys: From an Invar treasure map to alloy design. Intermetallics 11.
Journal Article
100 (2), 024303 (2019)
Fast anharmonic free energy method with an application to vacancies in ZrC. Physical Review B 12.
Journal Article
216, 106502 (2019)
The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals. Engineering Fracture Mechanics 13.
Journal Article
9 (6), 299 (2019)
Elasticity of phases in Fe–Al–Ti superalloys: Impact of atomic order and anti-phase boundaries. Crystals 14.
Journal Article
65, pp. 79 - 85 (2019)
An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al. Calphad 15.
Journal Article
166, pp. 134 - 138 (2019)
Basal slip in laves phases: The synchroshear dislocation. Scripta Materialia 16.
Journal Article
163, pp. 24 - 36 (2019)
pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 17.
Journal Article
21, 053025 (2019)
Quantification of solute deuterium in titanium deuteride by atom probe tomography with both laser pulsing and high-voltage pulsing: influence of the surface electric field. New Journal of Physics 18.
Journal Article
146, pp. 468 - 475 (2019)
Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation. Carbon 19.
Journal Article
168, pp. 109 - 120 (2019)
Thermodynamics of grain boundary segregation, interfacial spinodal and their relevance for nucleation during solid-solid phase transitions. Acta Materialia 20.
Journal Article
161, pp. 209 - 214 (2019)
Interstitial atom ordering in fcc-based Ni4X with X = N and C. Computational Materials Science