
Publications of Jörg Neugebauer
All genres
Journal Article (302)
21.
Journal Article
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 22.
Journal Article
5 (5), 053803 (2021)
B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys. Physical Review Materials 23.
Journal Article
126 (16), 166802 (2021)
Impact of Water Coadsorption on the Electrode Potential of H–Pt(1 1 1)-Liquid Water Interfaces. Physical Review Letters 24.
Journal Article
5 (4), 044605 (2021)
Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations. Physical Review Materials 25.
Journal Article
14 (8), 1837 (2021)
A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc. Materials 26.
Journal Article
126 (13), 136803 (2021)
Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach. Physical Review Letters 27.
Journal Article
31 (7), 2007668 (2021)
Beyond Solid Solution High‐Entropy Alloys: Tailoring Magnetic Properties via Spinodal Decomposition. Advanced Functional Materials 28.
Journal Article
187 (11), 110065 (2021)
A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 29.
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 30.
Journal Article
66 (2021)
Defect phases–thermodynamics and impact on material properties. International Materials Reviews 31.
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 32.
Journal Article
Workflow Engineering in Materials Design within the BATTERY 2030+Project. Advanced Energy Materials, 2102638 (2021)
33.
Journal Article
Origins of the hydrogen signal in atom probe tomography. Condensed Matter: Materials Science (2021)
34.
Journal Article
6, 191 (2020)
Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries. npj Computational Materials 35.
Journal Article
4, 113802 (2020)
Short-range order in face-centered cubic VCoNi alloys. Physical Review Materials 36.
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 37.
Journal Article
197, pp. 54 - 68 (2020)
Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations. Acta Materialia 38.
Journal Article
102 (10), 100101(R) (2020)
Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond. Physical Review B 39.
Journal Article
4 (8), 083604 (2020)
Phase diagram of grain boundary facet and line junctions in silicon. Physical Review Materials 40.
Journal Article
102 (4), 045403 (2020)
Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B