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Zeitschriftenartikel (86)
1.
Zeitschriftenartikel
107 (1), 014301 (2023)
Anharmonicity in bcc refractory elements: A detailed ab initio analysis. Physical Review B 2.
Zeitschriftenartikel
105 (21), 214302 (2022)
Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic ab initio study aided by machine learning potentials. Physical Review B 3.
Zeitschriftenartikel
105 (18), 184111 (2022)
Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping. Physical Review B 4.
Zeitschriftenartikel
8 (1), 13 (2022)
Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe. npj Computational Materials 5.
Zeitschriftenartikel
7 (1), 34 (2021)
Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys. npj Computational Materials 6.
Zeitschriftenartikel
5 (7), 073801 (2021)
Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials. Physical Review Materials 7.
Zeitschriftenartikel
14 (8), 1837 (2021)
A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc. Materials 8.
Zeitschriftenartikel
187 (11), 110065 (2021)
A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 9.
Zeitschriftenartikel
197, S. 54 - 68 (2020)
Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations. Acta Materialia 10.
Zeitschriftenartikel
196, S. 710 - 722 (2020)
Design of a V–Ti–Ni alloy with superelastic nano-precipitates. Acta Materialia 11.
Zeitschriftenartikel
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 12.
Zeitschriftenartikel
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 13.
Zeitschriftenartikel
4 (2), 023608 (2020)
Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys. Physical Review Materials 14.
Zeitschriftenartikel
128 (15), 150901 (2020)
Frontiers in atomistic simulations of high entropy alloys. Journal of Applied Physics 15.
Zeitschriftenartikel
123 (23), 235501 (2019)
Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio. Physical Review Letters 16.
Zeitschriftenartikel
5 (1), 80 (2019)
Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 17.
Zeitschriftenartikel
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 18.
Zeitschriftenartikel
100 (2), 024303 (2019)
Fast anharmonic free energy method with an application to vacancies in ZrC. Physical Review B 19.
Zeitschriftenartikel
65, S. 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 20.
Zeitschriftenartikel
166, S. 134 - 138 (2019)
Basal slip in laves phases: The synchroshear dislocation. Scripta Materialia