Publikationen

Publikationsliste der Abteilung für Materialdesign inklusive früherer Arbeiten von Prof. Dr. Blazej Grabowski

Publikationen seit 2019

  1. 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.

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.
  66. 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.
  67. 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.
  68. 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.
  69. Grimvall, G.: Turn off the lab furnace and boot up the mainframe. Physics. 2, 28 (2009). https://doi.org/10.1103/Physics.2.28.
  70. 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.
  71. 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.
  72. 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.
  73. 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.
  74. 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.
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