Journal Article (48)
21.
Journal Article
178, pp. 96 - 104 (2017)
Electronic structure of metastable bcc Cu–Cr alloy thin films: Comparison of electron energy-loss spectroscopy and first-principles calculations. Ultramicroscopy 22.
Journal Article
473 (2203), 20170189 (2017)
The role of molybdenum in suppressing cold dwell fatigue in titanium alloys. Proceedings of the Royal Society of London Series A-Mathematical Physical and Engineering Sciences 23.
Journal Article
132, pp. 138 - 148 (2017)
Ab initio modelling of solute segregation energies to a general grain boundary. Acta Materialia 24.
Journal Article
118 (23), 236101 (2017)
Origin of Structural Modulations in Ultrathin Fe Films on Cu(001). Physical Review Letters 25.
Journal Article
56 (11), pp. 6545 - 6550 (2017)
Uncovering the Thermo-Kinetic Origins of Phase Ordering in Mixed-Valence Antimony Tetroxide by First-Principles Modeling. Inorganic Chemistry 26.
Journal Article
131, pp. 543 - 552 (2017)
Structural evolution in reactive RF magnetron sputtered (Cr,Zr)2O3 coatings during annealing. Acta Materialia 27.
Journal Article
133, pp. 1 - 5 (2017)
The effect of yttrium on the generalized stacking fault energies in Mg. Computational Materials Science 28.
Journal Article
95 (19), 195314 (2017)
Adsorption and desorption of hydrogen at nonpolar GaN(1(1)over-bar00) surfaces: Kinetics and impact on surface vibrational and electronic properties. Physical Review B 29.
Journal Article
7, 2209 (2017)
Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy. Scientific Reports 30.
Journal Article
95 (17), 174101 (2017)
Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling. Physical Review B 31.
Journal Article
95 (16), 165126 (2017)
Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B 32.
Journal Article
19 (4), 1600688 (2017)
Atomistic Modeling-Based Design of Novel Materials. Advanced Engineering Materials 33.
Journal Article
127, pp. 230 - 243 (2017)
Coarsening Kinetics of Lamellar Microstructures: Experiments and Simulations on a Fully-Lamellar Fe–Al in situ Composite. Acta Materialia 34.
Journal Article
95, 104108 (2017)
Ab initio explanation of disorder and off-stoichiometry in Fe–Mn–Al–C κ carbides. Physical Review B 35.
Journal Article
95, 094307 (2017)
Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al3Sc. Physical Review B 36.
Journal Article
133, pp. 71 - 81 (2017)
On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science 37.
Journal Article
95 (6), 064206 (2017)
Thermodynamic stability and properties of boron subnitrides from first principles. Physical Review B 38.
Journal Article
3, 6, pp. 1 - 7 (2017)
Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg. npj Computational Materials 39.
Journal Article
124, pp. 305 - 315 (2017)
Confined chemical and structural states at dislocations in Fe–9wt%Mn steels: A correlative TEM-atom probe study combined with multiscale modelling. Acta Materialia 40.
Journal Article
123, pp. 90 - 101 (2017)
Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys. Acta Materialia