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Journal Article (315)
41.
Journal Article
187 (11), 110065 (2021)
A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 42.
Journal Article
104 (18), 184107 (2021)
Impact of magnetic transition on Mn diffusion in alpha-iron: Correlative state-of-the-art theoretical and experimental study. Physical Review B 43.
Journal Article
66 (2021)
Defect phases–thermodynamics and impact on material properties. International Materials Reviews 44.
Journal Article
103 (5), 054506 (2021)
Ab initio study of the structural response to magnetic disorder and van der Waals interactions in FeSe. Physical Review B 45.
Journal Article
Workflow Engineering in Materials Design within the BATTERY 2030+Project. Advanced Energy Materials, 2102638 (2021)
46.
Journal Article
Origins of the hydrogen signal in atom probe tomography. Condensed Matter: Materials Science (2021)
47.
Journal Article
6, 191 (2020)
Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries. npj Computational Materials 48.
Journal Article
4, 113802 (2020)
Short-range order in face-centered cubic VCoNi alloys. Physical Review Materials 49.
Journal Article
102 (14), 144101 (2020)
Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism. Physical Review B 50.
Journal Article
197, pp. 54 - 68 (2020)
Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations. Acta Materialia 51.
Journal Article
102 (10), 100101(R) (2020)
Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond. Physical Review B 52.
Journal Article
4 (8), 083604 (2020)
Phase diagram of grain boundary facet and line junctions in silicon. Physical Review Materials 53.
Journal Article
102 (4), 045403 (2020)
Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B 54.
Journal Article
19, pp. 849 - 854 (2020)
Mechanism of collective interstitial ordering in Fe–C alloys. Nature Materials 55.
Journal Article
101 (14), 144108 (2020)
Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni. Physical Review B 56.
Journal Article
124 (17), 176801 (2020)
Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 57.
Journal Article
124 (10), 106102 (2020)
Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy. Physical Review Letters 58.
Journal Article
4 (3), 033601 (2020)
Role of magnetic ordering for the design of quinary TWIP-TRIP high entropy alloys. Physical Review Materials 59.
Journal Article
101 (9), 094201 (2020)
Phonons in magnetically disordered materials: Magnetic versus phononic time scales. Physical Review B 60.
Journal Article
68, 101731 (2020)
Impact of magnetism on the phase stability of rare-earth based hard magnetic materials. Calphad