Journal Article (41)
21.
Journal Article
30 (29), 29LT01 (2018)
Stability of SnSe1-xSx solid solutions revealed by first-principles cluster expansion. Journal of Physics: Condensed Matter 22.
Journal Article
120 (24), 246801 (2018)
First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion. Physical Review Letters 23.
Journal Article
97 (22), 224102 (2018)
Adaptive modulation in the Ni2Mn1.4In0.6 magnetic shape-memory Heusler alloy. Physical Review B 24.
Journal Article
8 (6), 430, pp. 1 - 16 (2018)
Multiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels. Metals 25.
Journal Article
8 (6), 065301 (2018)
Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces. AIP Advances 26.
Journal Article
148, pp. 249 - 259 (2018)
Calculating free energies of point defects from ab initio. Computational Materials Science 27.
Journal Article
97 (17), 174104 (2018)
Structural models of increasing complexity for icosahedral boron carbide with compositions throughout the single-phase region from first principles. Physical Review B 28.
Journal Article
97 (20), 205425 (2018)
First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields. Physical Review B 29.
Journal Article
150, pp. 53 - 58 (2018)
Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures. Acta Materialia 30.
Journal Article
2 (4), 043601 (2018)
Migration mechanisms of a faceted grain boundary. Physical Review Materials 31.
Journal Article
8 (4), 280 (2018)
Modeling of phase equilibria in Ni–H: Bridging the atomistic with the continuum scale. Metals 32.
Journal Article
97 (14), 140506 (2018)
Pressure effects on the electronic properties of the undoped superconductor ThFeAsN. Physical Review B 33.
Journal Article
2 (3), 030601 (2018)
Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles. Physical Review Materials 34.
Journal Article
53 (6), pp. 4294 - 4305 (2018)
Theoretical study of phase stability, crystal and electronic structure of MeMgN2 (Me = Ti, Zr, Hf) compounds. Journal of Materials Science: Materials in Electronics 35.
Journal Article
4 (1), 7 (2018)
Temperature-dependent phonon spectra of magnetic random solid solutions. npj Computational Materials 36.
Journal Article
2, 023804, pp. 1 - 6 (2018)
Tetragonal fcc-Fe induced by κ-carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory. Physical Review Materials 37.
Journal Article
51 (10), 105601, pp. 1 - 10 (2018)
Impact of local electrostatic field rearrangement on field ionization. Journal of Physics D: Applied Physics 38.
Journal Article
120 (6), 066101 (2018)
Selective Solvent-Induced Stabilization of Polar Oxide Surfaces in an Electrochemical Environment. Physical Review Letters 39.
Journal Article
97 (3), 035152 (2018)
Effect of the lattice dynamics on the electronic structure of paramagnetic NiO within the disordered local moment picture. Physical Review B 40.
Journal Article
2 (1), 011601 (2018)
Elastically frustrated rehybridization: Origin of chemical order and compositional limits in InGaN quantum wells. Physical Review Materials