Publications
T. Kalfhaus, H. J. Schaar, F. Thaler, et al. Path to single-crystalline repair and manufacture of Ni-based superalloy using directional annealing Surface and Coatings Technology 405 126494 (2021) abstract
X. Zhang, H. Wang, T. Hickel, et al. Mechanism of collective interstitial ordering in Fe-C alloys Nature Materials 19 849-854 (2020) abstract
Y. Liang, G. Díaz Leines, R. Drautz, et al. Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al The Journal of Chemical Physics 152 224504 (2020) abstract
Y. Ikeda, I. Tanaka, J. Neugebauer, et al. Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy Physical Review Letters 3 113603 (2019) abstract
A. Ferrari, A. Paulsen, D. Langenkämper, et al. Discovery of omega-free high-temperature Ti-Ta-X shape memory alloys from first principles calculations Physical Review Materials 3 103605 (2019) abstract
A. Ferrari, P. Kadletz, T. Chakraborty, et al. Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys Shape Memory and Superelasticity 5 6-15 (2019) abstract
J. Park, R. Darvishi Kamachali, S.-D. Kim, et al. First evidence for mechanism of inverse ripening from in-situ TEM and phase-field study of δ′ precipitation in an Al-Li alloy Scientific Reports 9 3981 (2019) abstract
A. Ferrari, D. G. Sangiovanni, J. Rogal, et al. First-principles characterization of reversible martensitic transformations Physical Review B 99 094107 (2019) abstract
D. Gaertner, K. Abrahams, J. Kottke, et al. Concentration-dependent atomic mobilities in FCC CoCrFeMnNi high-entropy alloys Acta Materialia 166 357-370 (2019) abstract
X. W. Liu, G. Laplanche, A. Kostka, et al. Columnar to equiaxed transition and grain refinement of cast CrCoNi medium-entropy alloy by microalloying with titanium and carbon Journal of Alloys and Compounds 775 1068-1076 (2019) abstract
C. L. M. Alves, J. Rezende, D. Senk, et al. Peritectic phase transformation in the Fe–Mn and Fe–C system utilizing simulations with phase-field method Journal of Materials Research and Technology 8 233-242 (2019) abstract
M. Vaidya, G. M. Muralikrishna, S. V. Divinski, et al. Experimental assessment of the thermodynamic factor for diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys Scripta Materialia 157 81-85 (2018) abstract
M. Grabowski, J. Rogal, R. Drautz, Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni-X (X = Re, W, Ta) alloys Physical Review Materials 2 123403 (2018) abstract
D. Smirnova, S. Starikov, I. S. Gordeev , Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations Computational Materials Science 152 51–59 (2018) abstract
M. Vaidya, K. G. Pradeep, B. S. Murty, et al. Bulk tracer diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys Acta Materialia 146 211-224 (2018) abstract
C. Liebscher, M. Yao, P. Dey, et al. Tetragonal fcc-Fe induced by kappa-carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory Physiacal Review Materials 2 023804 (2018) abstract
Z. Li, F. Körmann, B. Grabowski, et al. Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity Acta Materialia 136 262-270 (2017) abstract
J. Burow, J. Frenzel, C. Somsen, et al. Grain nucleation and growth in deformed NiTi shape memory alloys: An in situ TEM study Shape Memory and Superelasticity 3 347–360 (2017) abstract
F. Körmann, A. V. Ruban, M. Sluiter, Long-ranged interactions in bcc NbMoTaW high-entropy alloys Materials Research Letters 5 35-40 (2017) abstract
Y. Buranova, V. Kulitskiy, M. Peterlechner, et al. Al3(Sc,Zr)-based precipitates in Al–Mg alloy: Effect of severe deformation Acta Materialia 124 210-224 (2017) abstract
M. Q. Jiang, G. Wilde, L. H. Dai, Shear band dilatation in amorphous alloys Scripta Materialia 127 54-57 (2017) abstract
B. Reinholz, S. Brinckmann, A. Hartmaier, et al. Influence of the twin microstructure on the mechanical properties in magnetic shape memory alloys Acta Materialia 108 197-206 (2016) abstract
J. Frenzel, A. Wieczorek, I. Opahle, et al. On the effect of alloy composition on martensite start temperatures and latent heats in Ni–Ti-based shape memory alloys Acta Materialia 90 213-231 (2015) abstract
A. Janghorban, J. Pfetzing-Micklich, J. Frenzel, et al. Investigation of the thin-film phase diagram of the Cr-Ni-Re system by high-throughput experimentation Advanced Engineering Materials 16 588-593 (2014) abstract
G. Laplanche, J. Pfetzing-Micklich, G. Eggeler, Orientation dependence of stress-induced martensite formation during nanoindentation in NiTi shape memory alloys Acta Materialia 68 19-31 (2014) abstract
Y. Ouyang, X. Tong, C. Li, et al. Thermodynamic and physical properties of FeAl and Fe3Al: an atomistic study by EAM simulation Physica B 407 4530-4536 (2012) abstract
O. Shchyglo, U. Salman, A. Finel, Martensitic phase transformations in Ni–Ti-based shape memory alloys: The Landau theory Acta Materialia 60 6784–6792 (2012) abstract
T. Hickel, M. Uijttewaal, A. Al-Zubi, et al. Ab initio-based prediction of phase diagrams: application to magnetic shape memory alloys Advanced Engineering Materials 14 547-561 (2012) abstract
U. Aydin, L. Ismer, T. Hickel, et al. Solution enthalpy of hydrogen in fourth row elements: systematic trends derived from first principles Physical Review B 85 155144 (2012) abstract
Y. S. Lin, M. Čák, V. Paidar, et al. Why is the slip direction different in different B2 alloys? Acta Materialia 60 881-888 (2012) abstract
Y. Du, L. Zhang, S.L. Cui, et al. Atomic mobilities and diffusivities in Al alloys Science China - Technological Science 55 306-328 (2012) abstract
Y. Tang, Y. Du, L. Zhang, et al. Thermodynamic description of the Al–Mg–Si system using a new formulation for the temperature dependence of the excess Gibbs energy Thermochimica Acta 527 131-142 (2012) abstract
X. Pang, Z.Q. Liu, S.Q. Wang, et al. Effects of Bi segregation on the tensile properties of Cu/Cu3Sn(100) interface Microelectronics Reliability 51 2330-5 (2011) abstract
M. Siewert, M. Gruner, A. Dannenberg, et al. Designing shape-memory Heusler alloys from first-principles Applied Physics Letters 99 191904 (2011) abstract
Y. Liu, L. Zhang, Y. Du, et al. Atomic mobilities, zero-flux planes and flux reversals in fcc Cu–Fe–Ni alloys International Journal of Materials Research 35 376-383 (2011) abstract
T. Gebhardt, D. Music, M. Ekholm, et al. The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys Journal of Physics: Condensed Matter 23 246003 (2011) abstract
O. Dezellus, R. Arroyave, S. G. Fries, Thermodynamic modelling of the Ag-Cu-Ti ternary system International Journal of Materials Research 03 286-294 (2011) abstract
Y. Liu, J. Wang, Y. Du, et al. Mobilities and diffusivities in fcc Fe-X (X = Ag, Au, Cu, Pd and Pt) alloys CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 253-262 (2010) abstract
W. A. Counts, M. Friák, D. Raabe, et al. Ab initio guided design of bcc ternary Mg-Li-X (X=Ca, Al, Si, Zn, Cu) alloys for ultra-lightweight applications Advanced Engineering Materials 12 572-576 (2010) abstract
L. Ismer, T. Hickel, J. Neugebauer, Ab initio study of the solubility and kinetics of hydrogen in austenitic high Mn steels Physical Review B 81 094111 (2010) abstract
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