Publikationen

Dangwal, S., Ikeda, Y., Grabowski, B., Edalati, K.: Machine learning to explore high-entropy alloys with desired enthalpy for room-temperature hydrogen storage: Prediction of density functional theory and experimental data. Chemical Engineering Journal. 493, 152606 (2024). https://doi.org/10.1016/j.cej.2024.152606.

Muralikrishna, G.M., Sen, S., Ayyappan, S.K., Sankaran, S., Guruvidyathri, K., Schell, J., Rogal, L., Zhang, X., Mayer, J., Grabowski, B., Wilde, G., Divinski, S.V.: Microstructure stability and self-diffusion in the equiatomic HfScTiZr HCP multi-principal element alloy. Journal of Alloys and Compounds. 976, 173196 (2024). https://doi.org/10.1016/j.jallcom.2023.173196.

Sen, S., Zhang, X., Rogal, L., Schell, J., Wilde, G., Grabowski, B., Divinski, S.V.: Sc diffusion in HCP high entropy alloys. Scripta Materialia. 242, 115917 (2024). https://doi.org/10.1016/j.scriptamat.2023.115917.

Srinivasan, P., Demuriya, D., Grabowski, B., Shapeev, A.: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Computational Materials. 10, 41 (2024). https://doi.org/10.1038/s41524-024-01222-9.

Xu, X., Zhang, X., Bitzek, E., Schmauder, S., Grabowski, B.: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials. Acta Materialia. 281, 120423 (2024). https://doi.org/10.1016/j.actamat.2024.120423.

Xu, X., Zhang, X., Ruban, A., Schmauder, S., Grabowski, B.: Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures. Scripta Materialia. 242, 115934 (2024). https://doi.org/10.1016/j.scriptamat.2023.115934.

Zhu, L.-F., Srinivasan, P., Gong, Y., Hickel, T., Grabowski, B., Körmann, F., Neugebauer, J.: Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles. Physical Review B. 109, (2024). https://doi.org/10.1103/physrevb.109.094110.

Zotov, N., Gubaev, K., Wörner, J., Grabowski, B.: Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb. Modelling and Simulation in Materials Science and Engineering. 32, 035032 (2024). https://doi.org/10.1088/1361-651x/ad2d68.

Baker, I., Grabowski, B., Divinski, S.V., Zhang, X., Ikeda, Y.: Interstitials in compositionally complex alloys. MRS Bulletin. 48, 769--776 (2023). https://doi.org/10.1557/s43577-023-00558-9.

Forslund, A., Jung, J.H., Srinivasan, P., Grabowski, B.: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals. Physical Review B. 107, (2023). https://doi.org/10.1103/physrevb.107.174309.

Gubaev, K., Zaverkin, V., Srinivasan, P., Duff, A.I., Kästner, J., Grabowski, B.: Performance of two complementary machine-learned potentials in modelling chemically complex systems. npj Computational Materials. 9, 129 (2023). https://doi.org/10.1038/s41524-023-01073-w.

Jung, J.H., Forslund, A., Srinivasan, P., Grabowski, B.: Dynamically stabilized phases with full  ab initio  accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition. Physical Review B. 108, (2023). https://doi.org/10.1103/physrevb.108.184107.

Jung, J.H., Srinivasan, P., Forslund, A., Grabowski, B.: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials. npj Computational Materials. 9, 3 (2023). https://doi.org/10.1038/s41524-022-00956-8.

Perween, S., Wissel, K., Dallos, Z., Weiss, M., Ikeda, Y., Vasala, S., Strobel, S., Schützendübe, P., Jeschenko, P.M., Kolb, U., Marschall, R., Grabowski, B., Glatzel, P.: Topochemical Fluorination of LaBaInO4 to LaBaInO3F2, Their Optical Characterization, and Photocatalytic Activities for Hydrogen Evolution. Inorganic Chemistry. 62, 16329–16342 (2023). https://doi.org/10.1021/acs.inorgchem.3c01682.

Sen, S., Zhang, X., Rogal, L., Wilde, G., Grabowski, B., Divinski, S.V.: Does Zn mimic diffusion of Al in the HCP Al-Sc-Hf-Ti-Zr high entropy alloys? Scripta Materialia. 229, 115376 (2023). https://doi.org/10.1016/j.scriptamat.2023.115376.

Sen, S., Zhang, X., Rogal, L., Wilde, G., Grabowski, B., Divinski, S.V.: ‘Anti-sluggish’ Ti diffusion in HCP high-entropy alloys: Chemical complexity vs. lattice distortions. Scripta Materialia. 224, 115117 (2023). https://doi.org/10.1016/j.scriptamat.2022.115117.

Srinivasan, P., Shapeev, A., Neugebauer, J., Körmann, F., Grabowski, B.: Anharmonicity in bcc refractory elements: A detailed  ab initio  analysis. Physical Review B. 107, (2023). https://doi.org/10.1103/physrevb.107.014301.

Wissel, K., Riegger, L.M., Schneider, C., Waidha, A.I., Famprikis, T., Ikeda, Y., Grabowski, B., Dinnebier, R.E., Lotsch, B.V., Janek, J., Ensinger, W., Clemens, O.: Dissolution and Recrystallization Behavior of Li3PS4 in Different Organic Solvents with a Focus on N-Methylformamide. ACS Applied Energy Materials. 6, 7790–7802 (2023). https://doi.org/10.1021/acsaem.2c03278.

Xu, X., Zhang, X., Ruban, A., Schmauder, S., Grabowski, B.: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al. Acta Materialia. 255, 118986 (2023). https://doi.org/10.1016/j.actamat.2023.118986.

Dash, A., Paul, A., Sen, S., Divinski, S., Kundin, J., Steinbach, I., Grabowski, B., Zhang, X.: Recent Advances in Understanding Diffusion in Multiprincipal Element Systems. Annual Review of Materials Research. 52, (2022). https://doi.org/10.1146/annurev-matsci-081720-092213.

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, (2022). https://doi.org/10.1103/physrevb.105.184111.

Ikeda, Y., Estes, D.P., Grabowski, B.: Comprehensive Understanding of H Adsorption on MoO3 from Systematic Ab Initio Simulations. The Journal of Physical Chemistry C. 126, 7728–7738 (2022). https://doi.org/10.1021/acs.jpcc.2c01085.

Lee, J.S., Ko, W.-S., Grabowski, B.: Atomistic simulations of the deformation behavior of an Nb nanowire embedded in a NiTi shape memory alloy. Acta Materialia. 228, 117764 (2022). https://doi.org/10.1016/j.actamat.2022.117764.

Mohammadi, A., Ikeda, Y., Edalati, P., Mito, M., Grabowski, B., Li, H.-W., Edalati, K.: High-entropy hydrides for fast and reversible hydrogen storage at room temperature: Binding-energy engineering via first-principles calculations and experiments. Acta Materialia. 236, 118117 (2022). https://doi.org/10.1016/j.actamat.2022.118117.

Novikov, I., Grabowski, B., Körmann, F., Shapeev, A.: Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe. npj Computational Materials. 8, 13 (2022). https://doi.org/10.1038/s41524-022-00696-9.

Ou, Y., Ikeda, Y., Clemens, O., Grabowski, B.: Dynamic stabilization of perovskites at elevated temperatures: A comparison between cubic BaFeO3 and vacancy-ordered monoclinic BaFeO2.67. Physical Review B. 106, (2022). https://doi.org/10.1103/physrevb.106.064308.

Sartika, V.D., Choi, W.S., Choi, G., Han, J., Chang, S.-J., Ko, W.-S., Grabowski, B., Choi, P.-P.: Joining dissimilar metal of Ti and CoCrMo using directed energy deposition. Journal of Materials Science & Technology. 111, 99–110 (2022). https://doi.org/10.1016/j.jmst.2021.09.038.

Stelzer, R.U., Ikeda, Y., Srinivasan, P., Lehmann, T.S., Grabowski, B., Niewa, R.: Li5Sn, the Most Lithium-Rich Binary Stannide: A Combined Experimental and Computational Study. Journal of the American Chemical Society. 144, 7096–7110 (2022). https://doi.org/10.1021/jacs.1c10640.

Zhang, J., Gadelmeier, C., Sen, S., Wang, R., Zhang, X., Zhong, Y., Glatzel, U., Grabowski, B., Wilde, G., Divinski, S.V.: Zr diffusion in BCC refractory high entropy alloys: A case of ‘non-sluggish’ diffusion behavior. Acta Materialia. 233, 117970 (2022). https://doi.org/10.1016/j.actamat.2022.117970.

Zhang, X., Divinski, S.V., Grabowski, B.: Ab initio prediction of vacancy energetics in HCP Al-Hf-Sc-Ti-Zr high entropy alloys and the subsystems. Acta Materialia. 227, 117677 (2022). https://doi.org/10.1016/j.actamat.2022.117677.

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, (2022). https://doi.org/10.1103/physrevb.105.214302.

Zotov, N., Grabowski, B.: Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study. Modelling and Simulation in Materials Science and Engineering. 30, 065004 (2022). https://doi.org/10.1088/1361-651x/ac7ac9.

Forslund, A., Zhang, X., Grabowski, B., Shapeev, A.V., Ruban, A.V.: Ab initio simulations of the surface free energy of TiN(001). Physical Review B. 103, 195428 (2021). https://doi.org/10.1103/PhysRevB.103.195428.

Grabowski, B., Zotov, N.: Thermally-activated dislocation mobility in bcc metals: An accelerated molecular dynamics study. Computational Materials Science. 200, (2021). https://doi.org/10.1016/j.commatsci.2021.110804.

Gubaev, K., Ikeda, Y., Tasnádi, F., Neugebauer, J., Shapeev, A.V., Grabowski, B., Körmann, F.: 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. 5, 073801 (2021). https://doi.org/10.1103/PhysRevMaterials.5.073801.

Gupta, A., Tas, B., Korbmacher, D., Dutta, B., Neitzel, Y., Grabowski, B., Hickel, T., Esin, V., Divinski, S.V., Wilde, G., Neugebauer, J.: A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc. Materials (Basel). 14, 1837 (2021). https://doi.org/10.3390/ma14081837.

Ikeda, Y., Gubaev, K., Neugebauer, J., Grabowski, B., Körmann, F.: Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys. npj Computational Materials. 7, 34 (2021). https://doi.org/10.1038/s41524-021-00502-y.

Ikeda, Y., Lehmann, T.S., Widenmeyer, M., Coduri, M., Grabowski, B., Niewa, R.: Crystal structure and phase stability of Co2N: A combined first-principles and experimental study. Journal of Alloys and Compounds. 854, 156341 (2021). https://doi.org/10.1016/j.jallcom.2020.156341.

Iqbal Waidha, A., Khatoon Siddiqui, H., Ikeda, Y., Lepple, M., Vasala, S., Donzelli, M., Fortes, A.D., Slater, P., Grabowski, B., Kramm, U.I., Clemens, O.: Structural, Magnetic and Catalytic Properties of a New Vacancy Ordered Perovskite Type Barium Cobaltate BaCoO2.67. Chemistry. 27, 9763–9767 (2021). https://doi.org/10.1002/chem.202101167.

Ko, W.-S., Choi, W.S., Xu, G., Choi, P.-P., Ikeda, Y., Grabowski, B.: Dissecting functional degradation in NiTi shape memory alloys containing amorphous regions via atomistic simulations. Acta Materialia. 202, 331–349 (2021). https://doi.org/10.1016/j.actamat.2020.10.070.

Wollstadt, S., Ikeda, Y., Sarkar, A., Vasala, S., Fasel, C., Alff, L., Kruk, R., Grabowski, B., Clemens, O.: Structural and Magnetic Properties of BaFeO2.667 Synthesized by Oxidizing BaFeO2.5 Obtained via Nebulized Spray Pyrolysis. Inorg Chem. 60, 10923–10933 (2021). https://doi.org/10.1021/acs.inorgchem.1c00434.

Zhu, L.-F., Janssen, J., Ishibashi, S., Körmann, F., Grabowski, B., Neugebauer, J.: A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science. 187, 110065 (2021). https://doi.org/10.1016/j.commatsci.2020.110065.

Zotov, N., Grabowski, B.: Molecular dynamics simulations of screw dislocation mobility in bcc Nb. Modelling and Simulation in Materials Science and Engineering. 29, (2021). https://doi.org/10.1088/1361-651X/ac2b02.

Ferrari, A., Dutta, B., Gubaev, K., Ikeda, Y., Srinivasan, P., Grabowski, B., Körmann, F.: Frontiers in atomistic simulations of high entropy alloys. Journal of Applied Physics. 128, 150901 (2020). https://doi.org/10.1063/5.0025310.

Ishibashi, S., Ikeda, Y., Körmann, F., Grabowski, B., Neugebauer, J.: Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys. Phys. Rev. Mater. 4, 023608 (2020). https://doi.org/10.1103/PhysRevMaterials.4.023608.

Ko, W.-S., Stukowski, A., Hadian, R., Nematollahi, A., Jeon, J.B., Choi, W.S., Dehm, G., Neugebauer, J., Kirchlechner, C., Grabowski, B.: Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations. Acta Materialia. 197, 54–68 (2020). https://doi.org/10.1016/j.actamat.2020.07.029.

Rogal, L., Ikeda, Y., Lai, M., Körmann, F., Kalinowska, A., Grabowski, B.: Design of a dual-phase hcp-bcc high entropy alloy strengthened by ω nanoprecipitates in the Sc-Ti-Zr-Hf-Re system. Materials & Design. 192, 108716 (2020). https://doi.org/10.1016/j.matdes.2020.108716.

Vaidya, M., Sen, S., Zhang, X., Frommeyer, L., Rogal, Ł., Sankaran, S., Grabowski, B., Wilde, G., Divinski, S.V.: Phenomenon of ultra-fast tracer diffusion of Co in HCP high entropy alloys. Acta Materialia. 196, 220–230 (2020). https://doi.org/10.1016/j.actamat.2020.06.025.

Zhang, J.L., Cann, J.L., Maisel, S.B., Qu, K., Plancher, E., Springer, H., Povoden-Karadeniz, E., Gao, P., Ren, Y., Grabowski, B., Tasan, C.C.: Design of a V–Ti–Ni alloy with superelastic nano-precipitates. Acta Materialia. 196, 710–722 (2020). https://doi.org/10.1016/j.actamat.2020.07.023.

Zhu, L.-F., Körmann, F., Ruban, A.V., Neugebauer, J., Grabowski, B.: Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni. Physical Review B. 101, 144108 (2020). https://doi.org/10.1103/PhysRevB.101.144108.

Glensk, A., Grabowski, B., Hickel, T., Neugebauer, J., Neuhaus, J., Hradil, K., Petry, W., Leitner, M.: Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio. Phys. Rev. Lett. 123, 235501 (2019). https://doi.org/10.1103/PhysRevLett.123.235501.

Grabowski, B., Ikeda, Y., Srinivasan, P., Körmann, F., Freysoldt, C., Duff, A.I., Shapeev, A., Neugebauer, J.: Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials. 5, 80 (2019). https://doi.org/10.1038/s41524-019-0218-8.

Ikeda, Y., Grabowski, B., Körmann, F.: mpltern 0.3.0: ternary plots as projections of Matplotlib. (2019). https://doi.org/10.5281/ZENODO.3528354.

Bigdeli, S., Zhu, L.-F., Glensk, A., Grabowski, B., Lindahl, B., Hickel, T., Selleby, M.: 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. 65, 79--85 (2019). https://doi.org/10.1016/j.calphad.2019.02.008.

Guénolé, J., Mouhib, F.-Z., Huber, L., Grabowski, B., Korte-Kerzel, S.: Basal slip in laves phases: The synchroshear dislocation. Scripta Materialia. 166, 134–138 (2019). https://doi.org/10.1016/j.scriptamat.2019.03.016.

Ikeda, Y., Grabowski, B., Körmann, F.: Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys. Materials Characterization. 147, 464–511 (2019). https://doi.org/10.1016/j.matchar.2018.06.019.

Korbmacher, D., Glensk, A., Duff, A.I., Finnis, M.W., Grabowski, B., Neugebauer, J.: 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. 100, 104110 (2019). https://doi.org/10.1103/PhysRevB.100.104110.

Mellan, T.A., Duff, A.I., Grabowski, B., Finnis, M.W.: Fast anharmonic free energy method with an application to vacancies in ZrC. Physical Review B. 100, 024303 (2019). https://doi.org/10.1103/PhysRevB.100.024303.

Gong, Y., Grabowski, B., Glensk, A., Körmann, F., Neugebauer, J., Reed, R.C.: Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni. Physical Review B. 97, 214106 (2018). https://doi.org/10.1103/PhysRevB.97.214106.

Hadian, R., Grabowski, B., Finnis, M.W., Neugebauer, J.: Migration mechanisms of a faceted grain boundary. Physical Review Materials. 2, 043601 (2018). https://doi.org/10.1103/PhysRevMaterials.2.043601.

Hadian, R., Grabowski, B., Neugebauer, J.: GB code: A grain boundary generation code. The Journal of Open Source Software. 3, 900 (2018). https://doi.org/10.21105/joss.00900.

Huber, L., Hadian, R., Grabowski, B., Neugebauer, J.: A machine learning approach to model solute grain boundary segregation. npj Computational Materials. 4, (2018). https://doi.org/10.1038/s41524-018-0122-7.

Katnagallu, S., Dagan, M., Parviainen, S., Nematollahi, A., Grabowski, B., Bagot, P.A.J., Rolland, N., Neugebauer, J., Raabe, D., Vurpillot, F., Moody, M.P., Gault, B.: Impact of local electrostatic field rearrangement on field ionization. Journal of Physics D: Applied Physics. 51, 105601 (2018). https://doi.org/10.1088/1361-6463/aaaba6.

Katnagallu, S., Gault, B., Grabowski, B., Neugebauer, J., Raabe, D., Nematollahi, A.: Advanced data mining in field ion microscopy. Materials Characterization. 146, 307–318 (2018). https://doi.org/10.1016/j.matchar.2018.02.040.

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, 030601 (2018). https://doi.org/10.1103/PhysRevMaterials.2.030601.

Malyar, N.V., Grabowski, B., Dehm, G., Kirchlechner, C.: Dislocation slip transmission through a coherent Σ3 111 copper twin boundary: Strain rate sensitivity, activation volume and strength distribution function. Acta Materialia. 161, 412–419 (2018). https://doi.org/10.1016/j.actamat.2018.09.045.

Stockem, I., Bergman, A., Glensk, A., Hickel, T., Körmann, F., Grabowski, B., Neugebauer, J., Alling, B.: Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study. Physical Review Letters. 121, 125902 (2018). https://doi.org/10.1103/PhysRevLett.121.125902.

Zhang, X., Grabowski, B., Hickel, T., Neugebauer, J.: Calculating free energies of point defects from ab initio. Computational Materials Science. 148, 249–259 (2018). https://doi.org/10.1016/j.commatsci.2018.02.042.

Zhang, X., Grabowski, B., Körmann, F., Ruban, A.V., Gong, Y., Reed, R.C., Hickel, T., Neugebauer, J.: Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B. 98, 224106 (2018). https://doi.org/10.1103/PhysRevB.98.224106.

Gupta, A., Kavakbasi, B.T., Dutta, B., Grabowski, B., Peterlechner, M., Hickel, T., Divinski, S.V., Wilde, G., Neugebauer, J.: Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum andAl3Sc. Physical Review B. 95, 094307 (2017). https://doi.org/10.1103/PhysRevB.95.094307.

Huber, L., Grabowski, B., Militzer, M., Neugebauer, J., Rottler, J.: Ab initio modelling of solute segregation energies to a general grain boundary. Acta Materialia. 132, 138–148 (2017). https://doi.org/10.1016/j.actamat.2017.04.024.

Katnagallu, S., Nematollahi, A., Dagan, M., Moody, M., Grabowski, B., Gault, B., Raabe, D., Neugebauer, J.: High Fidelity Reconstruction of Experimental Field Ion Microscopy Data by Atomic Relaxation Simulations. Microscopy and Microanalysis. 23, 642–643 (2017). https://doi.org/10.1017/s1431927617003877.

Ko, W.-S., Maisel, S.B., Grabowski, B., Jeon, J.B., Neugebauer, J.: Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys. Acta Materialia. 123, 90–101 (2017). https://doi.org/10.1016/j.actamat.2016.10.019.

Körmann, F., Ikeda, Y., Grabowski, B., Sluiter, M.H.F.: Phonon broadening in high entropy alloys. npj Computational Materials. 3, 36 (2017). https://doi.org/10.1038/s41524-017-0037-8.

Li, Z., Körmann, F., Grabowski, B., Neugebauer, J., Raabe, D.: Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity. Acta Materialia. 136, 262–270 (2017). https://doi.org/10.1016/j.actamat.2017.07.023.

Maisel, S.B., Ko, W.S., Zhang, J.L., Grabowski, B., Neugebauer, J.: Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys. Physical Review Materials. 1, 033610 (2017). https://doi.org/10.1103/PhysRevMaterials.1.033610.

Ready, A.J., Haynes, P.D., Grabowski, B., Rugg, D., Sutton, A.P.: The role of molybdenum in suppressing cold dwell fatigue in titanium alloys. Proceedings of the Royal Society A. 473, 20170189 (2017). https://doi.org/10.1098/rspa.2017.0189.

Rogal, L., Bobrowski, P., Körmann, F., Divinski, S., Stein, F., Grabowski, B.: Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy. Scientific Reports. 7, 2209 (2017). https://doi.org/10.1038/s41598-017-02385-w.

Zhang, X., Grabowski, B., Körmann, F., Freysoldt, C., Neugebauer, J.: Accurate electronic free energies of the 3d,4d, and 5d transition metals at high temperatures. Physical Review B. 95, 165126 (2017). https://doi.org/10.1103/PhysRevB.95.165126.

Zhu, L.-F., Grabowski, B., Neugebauer, J.: Efficient approach to compute melting properties fully from ab initio with application to Cu. Physical Review B. 96, 224202 (2017). https://doi.org/10.1103/PhysRevB.96.224202.

Alling, B., Körmann, F., Grabowski, B., Glensk, A., Abrikosov, I.A., Neugebauer, J.: Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics. Physical Review B. 93, 224411 (2016). https://doi.org/10.1103/PhysRevB.93.224411.

Djaziri, S., Li, Y., Nematollahi, G.A., Grabowski, B., Goto, S., Kirchlechner, C., Kostka, A., Doyle, S., Neugebauer, J., Raabe, D., Dehm, G.: Deformation-Induced Martensite: A New Paradigm for Exceptional Steels. Advanced Materials. 28, 7753–7 (2016). https://doi.org/10.1002/adma.201601526.

Grabowski, B., Tasan, C.C.: Self-Healing Metals. In: Hager, D.M., van der Zwaag, S., and Schubert, S.U. (eds.) Self-healing Materials. pp. 387–407. Springer International Publishing, Cham (2016). https://doi.org/10.1007/12_2015_337.

Hadian, R., Grabowski, B., Race, C.P., Neugebauer, J.: Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries. Physical Review B. 94, 165413 (2016). https://doi.org/Artn 165413 10.1103/Physrevb.94.165413.

Heidelmann, M., Feuerbacher, M., Ma, D., Grabowski, B.: Structural anomaly in the high-entropy alloy ZrNbTiTaHf. Intermetallics. 68, 11–15 (2016). https://doi.org/10.1016/j.intermet.2015.08.013.

Huang, L.-F., Grabowski, B., Zhang, J., Lai, M.-J., Tasan, C.C., Sandlöbes, S., Raabe, D., Neugebauer, J.: From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys. Acta Materialia. 113, 311–319 (2016). https://doi.org/10.1016/j.actamat.2016.04.059.

Huber, L., Grabowski, B., Militzer, M., Neugebauer, J., Rottler, J.: A QM/MM approach for low-symmetry defects in metals. Computational Materials Science. 118, 259–268 (2016). https://doi.org/10.1016/j.commatsci.2016.03.028.

Kaplan, B., Korbmacher, D., Blomqvist, A., Grabowski, B.: Finite temperature ab initio calculated thermodynamic properties of orthorhombic Cr3C2. Calphad. 53, 72–77 (2016). https://doi.org/10.1016/j.calphad.2016.03.006.

Kim, J.-K., Ko, W.-S., Sandlöbes, S., Heidelmann, M., Grabowski, B., Raabe, D.: The role of metastable LPSO building block clusters in phase transformations of an Mg-Y-Zn alloy. Acta Materialia. 112, 171–183 (2016). https://doi.org/10.1016/j.actamat.2016.04.016.

Leyson, G.P.M., Grabowski, B., Neugebauer, J.: Multiscale modeling of hydrogen enhanced homogeneous dislocation nucleation. Acta Materialia. 107, 144–151 (2016). https://doi.org/10.1016/j.actamat.2016.01.036.

Nematollahi, G.A., Grabowski, B., Raabe, D., Neugebauer, J.: Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires. Acta Materialia. 111, 321–334 (2016). https://doi.org/10.1016/j.actamat.2016.03.052.

Oh, H., Ma, D., Leyson, G., Grabowski, B., Park, E., Körmann, F., Raabe, D.: Lattice Distortions in the FeCoNiCrMn High Entropy Alloy Studied by Theory and Experiment. Entropy. 18, 321 (2016). https://doi.org/10.3390/e18090321.

Sawada, H., Kawakami, K., Körmann, F., Grabowski, B., Hickel, T., Neugebauer, J.: Partitioning of Cr and Si between cementite and ferrite derived from first-principles thermodynamics. Acta Materialia. 102, 241–250 (2016). https://doi.org/10.1016/j.actamat.2015.09.010.

Duff, A.I., Davey, T., Korbmacher, D., Glensk, A., Grabowski, B., Neugebauer, J., Finnis, M.W.: Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC. Physical Review B. 91, 214311 (2015). https://doi.org/10.1103/PhysRevB.91.214311.

Glensk, A., Grabowski, B., Hickel, T., Neugebauer, J.: Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation. Physical Review Letters. 114, 195901 (2015). https://doi.org/10.1103/PhysRevLett.114.195901.

Grabowski, B., Wippermann, S., Glensk, A., Hickel, T., Neugebauer, J.: Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au. Physical Review B. 91, 201103 (2015). https://doi.org/10.1103/PhysRevB.91.201103.

Huang, L.-F., Grabowski, B., McEniry, E., Trinkle, D.R., Neugebauer, J.: Importance of coordination number and bond length in titanium revealed by electronic structure investigations. physica status solidi (b). 252, 1907–1924 (2015). https://doi.org/10.1002/pssb.201552280.

Ko, W.-S., Grabowski, B., Neugebauer, J.: Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition. Physical Review B. 92, 134107 (2015). https://doi.org/10.1103/PhysRevB.92.134107.

Körmann, F., Ma, D., Belyea, D.D., Lucas, M.S., Miller, C.W., Grabowski, B., Sluiter, M.H.F.: “Treasure maps” for magnetic high-entropy-alloys from theory and experiment. Applied Physics Letters. 107, 142404 (2015). https://doi.org/10.1063/1.4932571.

Lai, M.J., Tasan, C.C., Zhang, J., Grabowski, B., Huang, L.F., Raabe, D.: Origin of shear induced β to ω transition in Ti–Nb-based alloys. Acta Materialia. 92, 55–63 (2015). https://doi.org/10.1016/j.actamat.2015.03.040.

Leyson, G.P.M., Grabowski, B., Neugebauer, J.: Multiscale description of dislocation induced nano-hydrides. Acta Materialia. 89, 50–59 (2015). https://doi.org/10.1016/j.actamat.2015.01.057.

Ma, D., Grabowski, B., Körmann, F., Neugebauer, J., Raabe, D.: Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one. Acta Materialia. 100, 90–97 (2015). https://doi.org/10.1016/j.actamat.2015.08.050.

Race, C.P., Hadian, R., von Pezold, J., Grabowski, B., Neugebauer, J.: Mechanisms and kinetics of the migration of grain boundaries containing extended defects. Physical Review B. 92, (2015). https://doi.org/10.1103/PhysRevB.92.174115.

Freysoldt, C., Grabowski, B., Hickel, T., Neugebauer, J., Kresse, G., Janotti, A., Van de Walle, C.G.: First-principles calculations for point defects in solids. Reviews of Modern Physics. 86, 253 (2014). https://doi.org/Doi 10.1103/Revmodphys.86.253.

Glensk, A., Grabowski, B., Hickel, T., Neugebauer, J.: Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics. Physical Review X. 4, 011018 (2014). https://doi.org/10.1103/PhysRevX.4.011018.

Hickel, T., Nazarov, R., McEniry, E.J., Leyson, G., Grabowski, B., Neugebauer, J.: Ab Initio Based Understanding of the Segregation and Diffusion Mechanisms of Hydrogen in Steels. Jom. 66, 1399–1405 (2014). https://doi.org/10.1007/s11837-014-1055-3.

Körmann, F., Grabowski, B., Dutta, B., Hickel, T., Mauger, L., Fultz, B., Neugebauer, J.: Temperature Dependent Magnon-Phonon Coupling in bcc Fe from Theory and Experiment. Physical Review Letters. 113, 165503 (2014). https://doi.org/10.1103/PhysRevLett.113.165503.

Palumbo, M., Burton, B., Silva, A.C.E., Fultz, B., Grabowski, B., Grimvall, G., Hallstedt, B., Hellman, O., Lindahl, B., Schneider, A., Turchi, P.E.A., Xiong, W.: Thermodynamic modelling of crystalline unary phases. physica status solidi (b). 251, 14–32 (2014). https://doi.org/Doi 10.1002/Pssb.201350133.

Zhou, L., Körmann, F., Holec, D., Bartosik, M., Grabowski, B., Neugebauer, J., Mayrhofer, P.H.: Structural stability and thermodynamics of CrN magnetic phases fromab initiocalculations and experiment. Physical Review B. 90, 184102 (2014). https://doi.org/10.1103/PhysRevB.90.184102.

Körmann, F., Grabowski, B., Söderlind, P., Palumbo, M., Fries, S.G., Hickel, T., Neugebauer, J.: Thermodynamic modeling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter. 25, 425401 (2013). https://doi.org/10.1088/0953-8984/25/42/425401.

Hickel, T., Grabowski, B., Körmann, F., Neugebauer, J.: Advancing density functional theory to finite temperatures: methods and applications in steel design. Journal of Physics: Condensed Matter. 24, 053202 (2012). https://doi.org/10.1088/0953-8984/24/5/053202.

Hickel, T., Uijttewaal, M., Al-Zubi, A., Dutta, B., Grabowski, B., Neugebauer, J.: Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys. Advanced Engineering Materials. 14, 547–561 (2012). https://doi.org/10.1002/adem.201200092.

Körmann, F., Dick, A., Grabowski, B., Hickel, T., Neugebauer, J.: Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B. 85, 125104 (2012). https://doi.org/10.1103/PhysRevB.85.125104.

Landa, A., Söderlind, P., Grabowski, B., Turchi, P.E.A., Ruban, A.V., Vitos, L.: Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors. MRS Proceedings. 1444, (2012). https://doi.org/10.1557/opl.2012.985.

Schick, M., Hallstedt, B., Glensk, A., Grabowski, B., Hickel, T., Hampl, M., Gröbner, J., Neugebauer, J., Schmid-Fetzer, R.: Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system. Calphad. 37, 77–86 (2012). https://doi.org/10.1016/j.calphad.2012.02.001.

Söderlind, P., Grabowski, B., Yang, L., Landa, A., Björkman, T., Souvatzis, P., Eriksson, O.: High-temperature phonon stabilization of γ-uranium from relativistic first-principles theory. Physical Review B. 85, 060301(R) (2012). https://doi.org/10.1103/PhysRevB.85.060301.

Zhu, L.F., Friák, M., Dick, A., Grabowski, B., Hickel, T., Liot, F., Holec, D., Schlieter, A., Kühn, U., Eckert, J., Ebrahimi, Z., Emmerich, H., Neugebauer, J.: First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys. Acta Materialia. 60, 1594–1602 (2012). https://doi.org/10.1016/j.actamat.2011.11.046.

Friák, M., Hickel, T., Grabowski, B., Lymperakis, L., Udyansky, A., Dick, A., Ma, D., Roters, F., Zhu, L.F., Schlieter, A., Kühn, U., Ebrahimi, Z., Lebensohn, R.A., Holec, D., Eckert, J., Emmerich, H., Raabe, D., Neugebauer, J.: Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. The European Physical Journal Plus. 126, 053202 (2011). https://doi.org/10.1140/epjp/i2011-11101-2.

Grabowski, B., Hickel, T., Neugebauer, J.: Formation energies of point defects at finite temperatures. physica status solidi (b). 248, 1295–1308 (2011). https://doi.org/10.1002/pssb.201046302.

Grabowski, B., Söderlind, P., Hickel, T., Neugebauer, J.: Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca. Physical Review B. 84, 214107 (2011). https://doi.org/10.1103/PhysRevB.84.214107.

Grabowski, B., Ismer, L., Hickel, T., Neugebauer, J.: Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B. 79, 134106 (2009). https://doi.org/10.1103/PhysRevB.79.134106.

Grimvall, G.: Turn off the lab furnace and boot up the mainframe. Physics. 2, 28 (2009). https://doi.org/10.1103/Physics.2.28.

Hickel, T., Dick, A., Grabowski, B., Körmann, F., Neugebauer, J.: Steel Design from Fully Parameter-Free Ab Initio Computer Simulations. Steel Research International. 80, 4–8 (2009). https://doi.org/10.2374/SRI08SP109.

Hickel, T., Uijttewaal, M., Grabowski, B., Neugebauer, J.: Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys (abstract only). Journal of Physics: Condensed Matter. 20, 064219 (2008). https://doi.org/10.1088/0953-8984/20/6/064219.

Körmann, F., Dick, A., Grabowski, B., Hallstedt, B., Hickel, T., Neugebauer, J.: Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B. 78, 033102 (2008). https://doi.org/10.1103/PhysRevB.78.033102.

Lencer, D., Salinga, M., Grabowski, B., Hickel, T., Neugebauer, J., Wuttig, M.: A map for phase-change materials. Nature Materials. 7, 972 (2008). https://doi.org/10.1038/nmat2330.

Grabowski, B., Hickel, T., Neugebauer, J.: Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends. Physical Review B. 76, 024309 (2007). https://doi.org/10.1103/PhysRevB.76.024309.