Publications
Journal Article (418)
1.
Journal Article
187 (11), 110065 (2021)
A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 2.
Journal Article
533, 147471 (2020)
Surface segregation in Cr–Mn–Fe–Co–Ni high entropy alloys. Applied Surface Science 3.
Journal Article
6, 191 (2020)
Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries. npj Computational Materials 4.
Journal Article
4 (11), 114002 (2020)
First-principles investigation of charged dopants and dopant-vacancy defect complexes in monolayer MoS2. Physical Review Materials 5.
Journal Article
4, 113802 (2020)
Short-range order in face-centered cubic VCoNi alloys. Physical Review Materials 6.
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 7.
Journal Article
102 (10), 100101(R) (2020)
Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond. Physical Review B 8.
Journal Article
4 (8), 083604 (2020)
Phase diagram of grain boundary facet and line junctions in silicon. Physical Review Materials 9.
Journal Article
4 (7), 073404 (2020)
Influence of strain on the indium incorporation in (0001) GaN. Physical Review Materials 10.
Journal Article
192, 108716 (2020)
Design of a dual-phase hcp-bcc high entropy alloy strengthened by ω nanoprecipitates in the Sc–Ti–Zr–Hf–Re system. Materials and Design 11.
Journal Article
4 (6), 064004 (2020)
Stability of charged sulfur vacancies in 2D and bulk MoS2 from plane-wave density functional theory with electrostatic corrections. Physical Review Materials 12.
Journal Article
101 (17), 174437 (2020)
First-order ferromagnetic transitions of lanthanide local moments in divalent compounds: An itinerant electron positive feedback mechanism and Fermi surface topological change. Physical Review B 13.
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 14.
Journal Article
124 (17), 176801 (2020)
Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 15.
Journal Article
127 (11), 113903 (2020)
Caloric effects around phase transitions in magnetic materials described by ab initio theory: The electronic glue and fluctuating local moments. Journal of Applied Physics 16.
Journal Article
178, pp. 366 - 371 (2020)
Combined Al and C alloying enables mechanism-oriented design of multi-principal element alloys: Ab initio calculations and experiments. Scripta Materialia 17.
Journal Article
124, 106102 (2020)
Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy. Physical Review Letters 18.
Journal Article
4 (3), 033601 (2020)
Role of magnetic ordering for the design of quinary TWIP-TRIP high entropy alloys. Physical Review Materials 19.
Journal Article
101 (9), 094201 (2020)
Phonons in magnetically disordered materials: Magnetic versus phononic time scales. Physical Review B 20.
Journal Article
32, 100910 (2020)
Control of thermally stable core-shell nano-precipitates in additively manufactured Al–Sc–Zr alloys. Additive Manufacturing