Journal Article (533)

41.
Journal Article
Webler, R.; Baranova, P. N.; Karewar, S.; Möller, J. J.; Neumeier, S.; Göken, M.; Bitzek, E.: On the influence of Al-concentration on the fracture toughness of NiAl: Microcantilever fracture tests and atomistic simulations. Acta Materialia 234, 117996 (2022)
42.
Journal Article
Krauß, S.; Seynstahl, A.; Tremmel, S.; Meyer, B.; Bitzek, E.; Göken, M.; Yokosawa, T.; Zubiri, B. A.; Spiecker, E.; Merle, B.: Structural reorientation and compaction of porous MoS2 coatings during wear testing. WEAR 500-501, 204339 (2022)
43.
Journal Article
Poul, M.; Huber, L.; Bitzek, E.; Neugebauer, J.: Systematic Structure Datasets for Machine Learning Potentials: Application to Moment Tensor Potentials of Magnesium and its Defects. Condensed Matter: Materials Science (2022)
44.
Journal Article
Zhou, Y.; Srinivasan, P.; Körmann, F.; Grabowski, B.; Smith, R.; Goddard, P.; Duff, A. I.: Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic ab initio study aided by machine learning potentials. Physical Review B 105 (21), 214302 (2022)
45.
Journal Article
Dsouza, R.; Huber, L.; Grabowski, B.; Neugebauer, J.: Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping. Physical Review B 105 (18), 184111 (2022)
46.
Journal Article
Chung, H.; Kim, D. W.; Cho, W. J.; Han, H. N.; Ikeda, Y.; Ishibashi, S.; Körmann, F.; Sohn, S. S.: Effect of solid-solution strengthening on deformation mechanisms and strain hardening in medium-entropy V1-xCrxCoNi alloys. Journal of Materials Science & Technology 108, pp. 270 - 280 (2022)
47.
Journal Article
Hiremath, P.; Melin, S.; Bitzek, E.; Olsson, P. A. T.: Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten. Computational Materials Science 207 (18), 111283 (2022)
48.
Journal Article
Pierce, D.T.; Benzing, J. T.; Jiménez, J. A.; Hickel, T.; Bleskov, I.; Keum, J. K.; Raabe, D.; Wittig, J., J. E.: The influence of temperature on the strain-hardening behavior of Fe–22/25/28Mn–3Al–3Si TRIP/TWIP steels. Materialia 22, 101425 (2022)
49.
Journal Article
Starikov, S.; Smirnova, D.; Pradhan, T.; Gordeev, I.; Drautz, R.; Mrovec, M.: Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system. Physical Review Materials 6 (4), 043604 (2022)
50.
Journal Article
Atila, A.; Ouldhnini, Y.; Ouaskit, S.; Hasnaoui, A.: Atomistic insights into the mixed-alkali effect in phosphosilicate glasses. Physical Review B 105 (13), 134101 (2022)
51.
Journal Article
Wagner, C.; Ferrari, A.; Schreuer, J.; Couzinie, J.-P.; Ikeda, Y.; Körmann, F.; Eggeler, G. F.; George, E. P.; Laplanche, G.: Effects of Cr/Ni ratio on physical properties of Cr–Mn–Fe–Co–Ni high-entropy alloys. Acta Materialia 227, 117693 (2022)
52.
Journal Article
Šestan, A.; Sreekala, L.; Markelj, S.; Kelemen, M.; Zavašnik, J.; Liebscher, C.; Dehm, G.; Hickel, T.; Čeh, M. S.; Novak, S. et al.; Jenuš, P.: Non-uniform He bubble formation in W/W2C composite: Experimental and ab-initio study. Acta Materialia 226, 117608 (2022)
53.
Journal Article
Mendive-Tapia, E.; Neugebauer, J.; Hickel, T.: Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells. Physical Review B 105 (16), 064425 (2022)
54.
Journal Article
Zhao, H.; Chakraborty, P.; Ponge, D.; Hickel, T.; Sun, B.; Wu, C.-H.; Gault, B.; Raabe, D.: Hydrogen trapping and embrittlement in high-strength Al-alloys. Nature 602, pp. 437 - 441 (2022)
55.
Journal Article
Srikakulapu, K.; Tung, P.-Y.; Sreekala, L.; Prithiv, T. S.; Hickel, T.; Pippan, R.; Morsdorf, L.; Herbig, M.: Cementite decomposition in 100Cr6 bearing steel during high-pressure torsion: Influence of precipitate composition, size, morphology and matrix hardness. Materials Science and Engineering A: Structural Materials Properties Microstructure and Processing 833, 142372 (2022)
56.
Journal Article
Yoo, S.-H.; Kim, S.-H.; Woods, E.; Gault, B.; Todorova, M.; Neugebauer, J.: Origins of the hydrogen signal in atom probe tomography: case studies of alkali and noble metals. New Journal of Physics 24, 013008 (2022)
57.
Journal Article
Sreekala, L.; Dey, P.; Hickel, T.; Neugebauer, J.: Unveiling nonmonotonic chemical trends in the solubility of H in complex Fe–Cr–Mn carbides by means of ab initio based approaches. Physical Review Materials 6 (1), 014403 (2022)
58.
Journal Article
Freysoldt, C.; Neugebauer, J.; Tan, A. M. Z.; Hennig, R. G.: Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials. Physical Review B 105 (1), 014103 (2022)
59.
Journal Article
Kim, S.-H.; Yoo, S.-H.; Chakraborty, P.; Jeong, J.; Lim, J.; El-Zoka, A.; Zhou, X.; Stephenson, L.; Hickel, T.; Neugebauer, J. et al.; Scheu, C.; Todorova, M.; Gault, B.: Understanding Alkali Contamination in Colloidal Nanomaterials to Unlock Grain Boundary Impurity Engineering. Journal of the American Chemical Society 144 (2), pp. 987 - 994 (2022)
60.
Journal Article
Bhatt, S.; Katnagallu, S.; Neugebauer, J.; Freysoldt, C.: Accurate computation of chemical contrast in field ion microscopy. Condensed Matter: Materials Science (2022)
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