Publications
S. Starikov, I. Gordeev, Y. Lysogorskiy, et al. Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems Computational Materials Science 184 109891 (2020) abstract
S. Menon, G. Díaz Leines, R. Drautz, et al. Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation The Journal of Chemical Physics 153 104508 (2020) 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
S. D. P. Tumminello, M. Palumbo, J. Koßmann, et al. DFT-CEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds Metals 10 1142 (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. Tang, Y. Li, W. Zhao, et al. Thermodynamic descriptions of quaternary Mg-Al-Zn-Bi system supported by experiments and their application in descriptions of solidification behavior in Bi-additional AZ casting alloys Journal of Magnesium and Alloys (2020) abstract
M. A. Ali, W. Amin, O. Shchyglo, et al. 45-degree rafting in Ni-based superalloys: a combined phase-field and strain gradient crystal plasticity study International Journal of Plasticity 128 102659 (2020) abstract
P. Wang, T. Hammerschmidt, U. R. Kattner, et al. Structural stability of Co–V intermetallic phases and thermodynamic description of the Co–V system Calphad 68 101729 (2020) abstract
H. I. Sözen, T. Hickel, J. Neugebauer, Impact of magnetism on the phase stability of rare-earth based hard magnetic materials Calphad 68 101731 (2020) abstract
Z. Xu, F. Fang, L. Liu, et al. Nanocutting mechanism of 6H-SiC investigated by scanning electron microscope online observation and stress-assisted and ion implant-assisted approaches The International Journal of Advanced Manufacturing Technology 106 3869–3880 (2020) abstract
M. Slapakova, A. Zendegani, C. Liebscher, et al. Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2 Acta Materialia 183 362-376 (2020) abstract
J. Rogal, E. Schneider, M. Tuckerman, Neural-network-based path collective variables for enhanced sampling of phase transformations Physical Review Letters 123 245701 (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, A. Paulsen, D. Langenkämper, et al. Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations Physical Review Materials 3 103605 (2019) abstract
W. Amin, M. A. Ali, N. Vajragupta, et al. Studying grain boundary strengthening by dislocation-based strain gradient crystal plasticity coupled with a multi-phase-field model Materials 12 2977 (2019) abstract
K. Reuther, S. Hubig, I. Steinbach, et al. Solute trapping in non-equilibrium solidification: a comparative model study Materialia 6 100256 (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
A. Ferrari, D. G. Sangiovanni, J. Rogal, et al. First-principles characterization of reversible martensitic transformations Physical Review B 99 094107 (2019) abstract
M. Afshar, F. Mao, H. Jiang, et al. Modelling of differential scanning calorimetry heating curves for precipitation and dissolution in an Al-Mg-Si alloy Computational Materials Science 158 235-242 (2019) abstract
Z. Xu, Z. He, Y. Song, et al. Topic Review: Application of Raman spectroscopy characterization in micro/nano-machining Micromechanics 2018 361 (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
J. Frenzel, G. Eggeler, E. Quandt, et al. High-performance elastocaloric materials for the engineering of bulk- and micro-cooling devices Materials Research Society 43 280-284 (2018) abstract
J. Albina, A. Marusczyk, T. Hammerschmidt, et al. Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations Journal of Materials Chemistry A 6 5687-5694 (2018) abstract
D. Liu, D. Huang, S. Liu, et al. Composition-dependent tracer diffusion coefficients in the B2 Ni–Al–Ti alloy via a combination of radiotracer and diffusion couple techniques Journal of Alloys and Compounds 720 332-339 (2017) 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
H. J. Maier, E. Karsten, A. Paulsen, et al. Mircrostructural evolution and functional fatigue of a Ti-25Ta high-temperature shape memory alloy International Journal of Materials Research 32 4287-4295 (2017) abstract
M. Tegeler, O. Shchyglo, R. Darvishi Kamachali, et al. Parallel multiphase field simulations with OpenPhase Computer Physics Communications 215 173 - 187 (2017) abstract
X. Zhang, T. Hickel, J. Rogal, et al. Origin of structural modulations in ultrathin Fe films on Cu(001) Physical Review Letters 118 236101 (2017) abstract
S. Tumminello, N. Del Negro, C. Carrascal, et al. Multiphase characterization of Cu-In-Sn alloys with 17 at.% Cu and comparison with calculated phase equilibria Journal of Phase Equilibria and Diffusion 38 276-287 (2017) abstract
R. Darvishi Kamachali, C. Schwarze, Inverse ripening and rearrangement of precipitates under chemomechanical coupling Computational Materials Science 130 292-296 (2017) abstract
G. Laplanche, T. Birk, S. Schneider, et al. Effect of temperature and texture on the reorientation of martensite variants in NiTi shape memory alloys Acta Materialia 127 143-152 (2017) abstract
W. Ko, S. Maisel, B. Grabowski, et al. Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys Acta Materialia 123 90-101 (2017) abstract
B. Sundman, U. R. Kattner, C. Sigli, et al. The OpenCalphad thermodynamic software interface Computational Materials Science 125 188-196 (2016) abstract
K. Cheng, L. Zhang, C. Schwarze, et al. Phase-field simulation of liquid phase migration in the WC–Co system during liquid phase sintering International Journal of Materials Research 107 309-314 (2016) abstract
A. Ma, A. Hartmaier, A study of deformation and phase transformation coupling for TRIP-assisted steels International Journal of Plasticity 64 40-55 (2015) abstract
A. A. H. Breidi, M. Andasmas, J. C. Crivello, et al. Experimental and computed phase diagrams of the Fe-Re system Journal of Physics: Condensed Matter 26 485402 (2014) abstract
N. Vajragupta, P. Wechsuwanmanee, J. Lian, et al. The modeling scheme to evaluate the influence of microstructure features on microcrack formation of DP-steel: the artificial microstructure model and its application to predict the strain hardening behavior Computational Materials Science 95 198-213 (2014) abstract
Y. Zhang, J. Gao, H. Yasuda, et al. Particle size distribution and composition in phase-separated Cu75Co25 alloys under various magnetic fields Scripta Materialia 82 5-8 (2014) abstract
M. Ghasemi, B. Sundman, S. G. Fries, et al. The thermodynamic assessment of the Au-In-Ga system Journal of Alloys and Compounds 600 178–185 (2014) abstract
Y. Zhang, Z. Wu, M. Wang, et al. Effect of undercooling on particle size distribution in phase separated Cu75Co25-xMx (M = Ni, Fe) alloys with low M content Journal of Alloys and Compounds 596 55-57 (2014) abstract
M. Palumbo, S. G. Fries, T. Hammerschmidt, et al. First-principles-based phase diagrams and thermodynamic properties of TCP phases in Re-X systems (X = Ta, V, W) Computational Materials Science 81 433-445 (2014) abstract
J. Pfetzing-Micklich, N. Wieczorek, T. Simon, et al. Direct microstructural evidence for the stress induced formation of martensite during nanoindentation of NiTi Materials Science and Engineering A - Structural Material Properties 591 33-37 (2014) abstract
B. Reinholz, S. Brinckmann, Phase transformations in the proximity of TiC precipitates in a NiTi matrix during fatigue International Journal of Fatigue 41 72-82 (2012) abstract
L. Zhang, I. Steinbach, Phase-field model with finite interface dissipation: extension to multi-component multi-phase alloys Acta Materialia 60 2702-2710 (2012) abstract
I. Steinbach, L. Zhang, M. Plapp, Phase-field model with finite interface dissipation Acta Materialia 60 2689-2701 (2012) abstract
N. Vajragupta, V. Uthaisangsuk, B. Schmaling, et al. A micromechanical damage simulation of dual phase steels using XFEM Computational Materials Science 54 271-279 (2012) abstract
L. Zhang, Y. Du, H.H. Xu, et al. Thermodynamic description of the Mn-Si-Zn system Science China - Technological Science 55 475-483 (2012) abstract
Y. Peng, Y. Du, L. Zhang, et al. Thermodynamic modeling of the C–RE (RE = La, Ce and Pr) systems CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 533–541 (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
W. Gong, L. Zhang, H. Wei, et al. Phase equilibria, diffusion growth and diffusivities in Ni-Al-Pt system using Pt/β-NiAl diffusion couples Progress in Natural Science: Materials International 21 221-226 (2011) abstract
U. Preiss, S.P. Verevkin, T. Koslowski, et al. Going full circle: Phase-transition thermodynamics of ionic liquids Chemistry - A European Journal 17 6508-6517 (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
J. Zhao, Y. Du, L. Zhang, et al. Thermodynamic assessment of the Sn-Sr system supported by first-principles calculations Thermochimica Acta 529 74-79 (2011) abstract
P. Wang, J. Zhao, Y. Du, et al. Experimental investigation and thermodynamic calcualtion of the Fe-Mg-Mn and Fe-Mg-Ni systems International Journal of Materials Research 102 6-16 (2011) abstract
I. Steinbach, M. Plapp, Pearlite revisited Continuum Mechanics and Thermodynamics 1 0935-1175 (2011) abstract
M. Palumbo, T. Abe, C. Kocer, et al. Ab initio and thermodynamic study of the Cr-Re system CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 495-503 (2010) abstract
J. C. Crivello, M. Palumbo, T. Abe, et al. Ab initio ternary σ -phase diagram: The Cr–Mo–Re system CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 487-494 (2010) abstract
L. Zhang, Phase diagram, thermodynamics, diffusion and simulation of microstructure evolution of alloys in the Al-Cu-Fe-Mn-Ni system PhD Thesis Central South University, Changsha, P.R. China abstract
G. Cacciamani, A. Dinsdale, M. Palumbo, et al. The Fe-Ni system: thermodynamic modelling assisted by atomistic calculations Intermetallics 18 1148-1162 (2010) abstract
G. Cirmi, D. Brida, A. Gambetta, et al. Observation and control of coherent torsional dynamics in a quinquethiophene molecule Physical Chemistry Chemical Physics 12 7917-7923 (2010) abstract
D. Medvedev, Lattice Boltzmann model for simulation of the electric breakdown in liquids Procedia Computer Science 1 811-818 (2010) abstract
H.R. Chauke, B. Minisini, R. Drautz, et al. Theoretical investigation of the Pt3Al ground state Intermetallics 18 417-421 (2010) abstract
A. Aghajani, F. Richter, C. Somsen, et al. On the formation and growth of Mo-rich Laves phase particles during long-term creep of a 12% chromium tempered martensite ferritic steel Scripta Materialia 61 1068-1071 (2009) abstract
P. Suwanpinij, J. Rudnizki, U. Prahl, et al. Investigation of the effect of deformation on gamma to alpha phase transformation kinetics in hot-rolled dual phase steel by phase field approach Steel Research International 80 606-622 (2009) abstract
B. Sundman, I. Ohnuma, N. Dupin, et al. An assessment of the entire Al-Fe system including DO3 ordering Acta Materialia 57 2896-2908 (2009) abstract
Y. Chen, T. Hammerschmidt, D. G. Pettifor, et al. Influence of vibrational entropy on structural stability of Nb-Si and Mo-Si systems at elevated temperatures Acta Materialia 57 2657-2664 (2009) abstract
T. Hammerschmidt, B. Seiser, R. Drautz, et al. Modelling topologically close-packed phases in superalloys: Valence-dependent bond-order potentials based on ab-initio calculations Superalloys 847-853 (2008) abstract
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