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Tapia, E. M.; Patrick, C. E.; Hickel, T.; Neugebauer, J.; Staunton, J. B.: Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fe_xSi_1−x)₁₃. Journal of Physics: Energy 5 (3), 034004 (2023)

Zhang, B.; Martel, E.; Wang, Z.; Zhang, J.; Szkopek, T.: Violet phosphorus transmission and photoconductance spectroscopy. Nanotechnology 34 (28), 285206 (2023)

Dou, B.; Falletta, S.; Neugebauer, J.; Freysoldt, C.; Zhang, X.; Wei, S.-H.: Chemical Trend of Nonradiative Recombination in Cu⁡(In,Ga)⁢Se₂ Alloys. Physical Review Applied 19, 054054 (2023)

Shanmugam, S.; Peterlechner, M.; Iskandar, M. R.; Saikia, U.; Kulitckii, V.; Lipińska-Chwałek, M.; Mayer, J.; Rösner, H.; Hickel, T.; Divinski, S. V. et al.; Wilde, G.: Coherent twin-oriented Al₃Sc-based precipitates in Al matrix. Scripta Materialia 229, 115351 (2023)

Starikov, S.; Smirnova, D.: Details of structure transformations in pure uranium and U-Mo alloys: Insights from classical atomistic simulation. Journal of Nuclear Materials 576, 154265 (2023)

Ferrari, A.; Körmann, F.; Asta, M. D.; Neugebauer, J.: Simulating short-range order in compositionally complex materials. Nature Computational Science 3 (3), S. 221 - 229 (2023)

Raabe, D.; Mianroodi, J. R.; Neugebauer, J.: Accelerating the design of compositionally complex materials via physics-informed artificial intelligence. Nature Computational Science 3 (3), S. 198 - 209 (2023)

Wang, N.; Hammerschmidt, T.; Hickel, T.; Rogal, J.; Drautz, R.: Influence of spin fluctuations on structural phase transitions of iron. Physical Review B 107 (10), 104108 (2023)

Kumar, N.; Lee, Y.; Lee, G.; Lee, S.; Lee, T.; Yoo, S.-H.; Stampfl, C.; Soon, A.; Jang, W.: Oxidic structures on copper-gold alloy nanofacets. Applied Surface Science 613, 155913 (2023)

Poul, M.; Huber, L.; Bitzek, E.; Neugebauer, J.: Systematic atomic structure datasets for machine learning potentials: Application to defects in magnesium. Physical Review B 107, 104103 (2023)

Kiranbabu, S.; Qin, Y.; Sreekala, L.; Das, S. M.; Pippan, R.; Morsdorf, L.; Herbig, M.: Decomposition-resistant carbonitride precipitates in X30CrMoN15-1 high-nitrogen bearing steel deformed by high-pressure torsion. Materials Science and Engineering A: Structural Materials Properties Microstructure and Processing 863, 144529 (2023)

Sözen, H. I.; Ener, S.; Maccari, F.; Fayyazi, B.; Gutfleisch, O.; Neugebauer, J.; Hickel, T.: Combined ab initio and experimental screening of phase stabilities in the Ce–Fe–Ti–X system (X=3d and 4d metals). Physical Review Materials 7 (1), 014410 (2023)

Katnagallu, S.; Freysoldt, C.; Gault, B.; Neugebauer, J.: Ab initio vacancy formation energies and kinetics at metal surfaces under high electric field. Physical Review B 107 (4), L041406 (2023)

Shodja, H. M.; Ordookhani, A.; Tehranchi, A.: Dynamic Concentrations and Potentials of Embedded Eccentrically Coated Magneto-Electro-Elastic Fiber Subjected to Anti-Plane Shear Waves. Journal of Elasticity 153 (1), S. 119 - 153 (2023)

Srinivasan, P.; Shapeev, A.; Neugebauer, J.; Körmann, F.; Grabowski, B.: Anharmonicity in bcc refractory elements: A detailed ab initio analysis. Physical Review B 107 (1), 014301 (2023)

Barba, D.; Egan, A.; Utada, S.; Gong, Y.; Tang, Y. T.; Mazanova, V.; Mills, M. J.; Reed, R. C.: Deformation Mechanisms Rationalisation to Design for Creep Resistance in Polycrystalline Ni-Based Superalloys. Metallurgical and Materials Transactions A 54, S. 1886 - 1901 (2023)

Fareed, A.; Rosalie, J. M.; Kumar, S.; Kar, S.; Hickel, T.; Faehler, S.; Maass, R.: Constrained incipient phase transformation in Ni-Mn-Ga films: A small-scale design challenge. Materials and Design 233, 112259 (2023)

Iankevich, G.; Sarkar, A.; Katnagallu, S.; Chellali, M. R.; Wang, D.; Velasco, L.; Singh, R.; Reisinger, T.; Kruk, R.; Hahn, H.: A New Class of Cluster-Matrix Nanocomposite Made of Fully Miscible Components. Advanced Materials 35 (9), 2208774 (2023)

Rousseau, L.; Normand, A.; Morgado, F. F.; Scisly Søreide, H.-S. M.; Stephenson, L.; Hatzoglou, C.; Da Costa, G.; Tehrani, K.; Freysoldt, C.; Gault, B. et al.; Vurpillot, F.: Introducing field evaporation energy loss spectroscopy. Communications Physics 6, 100 (2023)