Publikationen

Publikationsliste der Abteilung für Materialdesign

Publikationen

  1. 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.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. 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.
  7. 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.
  8. 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.
  9. 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.
  10. 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.
  11. 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.
  12. 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.
  13. 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.
  14. 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.
  15. 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.
  16. 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.
  17. 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.
  18. 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.
  19. 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.
  20. 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.
  21. Ikeda, Y., Grabowski, B., Körmann, F.: mpltern 0.3.0: ternary plots as projections of Matplotlib. (2019). https://doi.org/10.5281/ZENODO.3528354.

Publikationen bis 2019 (Grabowski am MPIE und LLNL)

  1. 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.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. 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.
  7. 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.
  8. 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.
  9. 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.
  10. 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.
  11. 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.
  12. 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.
  13. 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.
  14. 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.
  15. 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.
  16. 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.
  17. 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.
  18. 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.
  19. 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.
  20. 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.
  21. 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.
  22. 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.
  23. 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.
  24. 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.
  25. 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.
  26. 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.
  27. 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.
  28. 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.
  29. 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.
  30. 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.
  31. 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.
  32. 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.
  33. 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.
  34. 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.
  35. 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.
  36. 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.
  37. 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.
  38. 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.
  39. 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.
  40. 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.
  41. 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.
  42. 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.
  43. 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.
  44. 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.
  45. 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.
  46. 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.
  47. 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.
  48. 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.
  49. 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.
  50. 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.
  51. 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.
  52. 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.
  53. 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.
  54. 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.
  55. 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.
  56. 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.
  57. 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.
  58. 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.
  59. 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.
  60. 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.
  61. 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.
  62. 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.
  63. 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.
  64. 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.
  65. 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.
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