Gambino, D.; Alling, B.: Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles. Physical Review B 98 (6), 064105 (2018)

Zhang, Z.; Koyama, M.; Wang, M.; Tsuzaki, K.; Tasan, C. C.; Noguchi, H.: Microstructural mechanisms of fatigue crack non-propagation in TRIP-maraging steels. International Journal of Fatigue 113, pp. 126 - 136 (2018)

Khosravani, A.; Morsdorf, L.; Tasan, C. C.; Kalidindi, S. R.: Multiresolution mechanical characterization of hierarchical materials: Spherical nanoindentation on martensitic Fe–Ni–C steels. Acta Materialia 153, pp. 257 - 269 (2018)

Ektarawong, A.; Alling, B.: Stability of SnSe_1-xS_x solid solutions revealed by first-principles cluster expansion. Journal of Physics: Condensed Matter 30 (29), 29LT01 (2018)

Zhang, X.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Calculating free energies of point defects from ab initio. Computational Materials Science 148, pp. 249 - 259 (2018)

Ektarawong, A.; Simak, S. I.; Alling, B.: Structural models of increasing complexity for icosahedral boron carbide with compositions throughout the single-phase region from first principles. Physical Review B 97 (17), 174104 (2018)

Hadian, R.; Grabowski, B.; Finnis, M. W.; Neugebauer, J.: Migration mechanisms of a faceted grain boundary. Physical Review Materials 2 (4), 043601 (2018)

Korbmacher, D.; von Pezold, J.; Brinckmann, S.; Neugebauer, J.; Hüter, C.; Spatschek, R. P.: Modeling of phase equilibria in Ni–H: Bridging the atomistic with the continuum scale. Metals 8 (4), 280 (2018)

Luo, H.; Li, Z.; Mingers, A. M.; Raabe, D.: Corrosion behavior of an equiatomic CoCrFeMnNi high-entropy alloy compared with 304 stainless steel in sulfuric acid solution. Corrosion Science 134, pp. 131 - 139 (2018)

Wang, M.; Li, Z.; Raabe, D.: In-situ SEM observation of phase transformation and twinning mechanisms in an interstitial high-entropy alloy. Acta Materialia 147, pp. 236 - 246 (2018)

Ko, W.-S.; Grabowski, B.; Neugebauer, J.: Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles. Physical Review Materials 2 (3), 030601 (2018)

Gharavi, M.; Armiento, R.; Alling, B.; Eklund, P.: Theoretical study of phase stability, crystal and electronic structure of MeMgN₂ (Me = Ti, Zr, Hf) compounds. Journal of Materials Science: Materials in Electronics 53 (6), pp. 4294 - 4305 (2018)

Katnagallu, S.; Dagan, M.; Parviainen, S.; Nematollahi, G. A.; Grabowski, B.; Bagot, P. A. J.; Rolland, N.; Neugebauer, J.; Raabe, D.; Vurpillot, F. et al.; Moody, M. P.; Gault, B.: Impact of local electrostatic field rearrangement on field ionization. Journal of Physics D: Applied Physics 51 (10), 105601, pp. 1 - 10 (2018)

Mozafari, E.; Alling, B.; Belov, M. P.; Abrikosov, I. A.: Effect of the lattice dynamics on the electronic structure of paramagnetic NiO within the disordered local moment picture. Physical Review B 97 (3), 035152 (2018)

Katnagallu, S.; Gault, B.; Grabowski, B.; Neugebauer, J.; Raabe, D.; Nematollahi, G. A.: Advanced data mining in field ion microscopy. Materials Characterization 146, pp. 307 - 318 (2018)

Zhang, J.; Raabe, D.; Tasan, C. C.: Designing duplex, ultrafine-grained Fe–Mn–Al–C steels by tuning phase transformation and recrystallization kinetics. Acta Materialia 141, pp. 374 - 387 (2017)

Kerdsongpanya, S.; Hellman, O.; Sun, B.; Koh, Y. K.; Lu, J.; Van Nong, N.; Simak, S. I.; Alling, B.; Eklund, P.: Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth. Physical Review B 96 (19), 195417 (2017)

Leineweber, A.; Hickel, T.; Azimi-Manavi, B.; Maisel, S.: Crystal structures of Fe₄C vs. Fe₄N analysed by DFT calculations: Fcc-based interstitial superstructures explored. Acta Materialia 140, pp. 433 - 442 (2017)

Koyama, M.; Ogawa, T.; Yan, D.; Matsumoto, Y.; Tasan, C. C.; Takai, K.; Tsuzaki, K.: Hydrogen desorption and cracking associated with martensitic transformation in Fe–Cr–Ni-Based austenitic steels with different carbon contents. International Journal of Hydrogen Energy 42 (42), pp. 26423 - 26435 (2017)

Gambino, D.; Sangiovanni, D. G.; Alling, B.; Abrikosov, I. A.: Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN. Physical Review B 96 (10), 104306 (2017)