Computational materials science, ‎0927-0256

Journal

ISSNs0927-0256
1 - 20 out of 42Page size: 20

Research output

  1. 2025
  2. Published

    Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: A case study of silicon nitride

    Nayak, G. K., Srinivasan, P., Todt, J., Daniel, R., Nicolini, P. & Holec, D., 6 Jan 2025, In: Computational materials science. 249.2025, 5 February, 11 p., 113629.

    Research output: Contribution to journal › Article › Research › peer-review

  3. 2024
  4. Published

    Descriptors based on the density of states for efficient machine learning of grain-boundary segregation energies

    Dösinger, C. A., Hammerschmidt, T., Peil, O. E., Scheiber, D. & Romaner, L., 13 Nov 2024, In: Computational materials science. 247.2025, 31 January 2025, 10 p., 113493.

    Research output: Contribution to journal › Article › Research › peer-review

  5. 2023
  6. Published

    Data-mining of in-situ TEM experiments: Towards understanding nanoscale fracture

    Steinberger, D., Issa, I., Strobl, R., Imrich, P. J., Kiener, D. & Sandfeld, S., 5 Jan 2023, In: Computational materials science. 216.2023, 5 January, 9 p., 111830.

    Research output: Contribution to journal › Article › Research › peer-review

  7. 2022
  8. E-pub ahead of print

    Stability and ordering of bcc and hcp TiAl+Mo phases: An ab initio study

    Dehghani, M., Ruban, A. V., Abdoshahi, N., Holec, D. & Spitaler, J., 18 Jan 2022, (E-pub ahead of print) In: Computational materials science. 205.2022, 1 April, 11 p., 111163.

    Research output: Contribution to journal › Article › Research › peer-review

  9. 2021
  10. Published

    An atomistic view on Oxygen, antisites and vacancies in the γ-TiAl phase

    Razumovskiy, V. I., Ecker, W., Wimler, D., Fischer, F.-D., Appel, F., Mayer, S. & Clemens, H., Sept 2021, In: Computational materials science. 197.2021, September, 8 p., 110655.

    Research output: Contribution to journal › Article › Research › peer-review

  11. 2018
  12. Published

    Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten

    Goel, S., Cross, G., Stukowski, A., Gamsjäger, E., Beake, B. & Agrawal, A., 2018, In: Computational materials science. 152, p. 196-210 15 p.

    Research output: Contribution to journal › Article › Research › peer-review

  13. 2017
  14. E-pub ahead of print

    Structure and surface energy of Au55 nanoparticles: An ab initio study

    Holec, D., Fischer, F.-D. & Vollath, D., 6 Apr 2017, (E-pub ahead of print) In: Computational materials science. 134.2017, 15 June, p. 137-144 8 p.

    Research output: Contribution to journal › Article › Research › peer-review

  15. Published

    Incorporation of vacancy generation/annihilation into reactive diffusion concept – Prediction of possible Kirkendall porosity

    Svoboda, J. & Fischer, F.-D., 1 Feb 2017, In: Computational materials science. 127.2017, 1 February, p. 136-140 5 p.

    Research output: Contribution to journal › Article › Research › peer-review

  16. 2016
  17. Published

    Numerical analysis of macrosegregation in vertically solidified Pb-Sn test castings - Part I: Columnar solidification

    Wu, M., Zeng, Y., Kharicha, A. & Ludwig, A., 2016, In: Computational materials science.

    Research output: Contribution to journal › Article › Research › peer-review

  18. Published

    Numerical analysis of macrosegregation in vertically solidified Pb-Sn test castings – Part II : Equiaxed solidification

    Zheng, Y., Wu, M., Kharicha, A. & Ludwig, A., 2016, In: Computational materials science.

    Research output: Contribution to journal › Article › Research › peer-review

  19. Published

    Predicting an alloying strategy for improving fracture toughness of C15 NbCr2 Laves phase: A first-principles study

    Long, Q., Wang, J., Du, Y., Holec, D., Nie, X. & Jin, Z., 2016, In: Computational materials science. 123, p. 59-64 6 p.

    Research output: Contribution to journal › Article › Research › peer-review

  20. 2015
  21. Published

    Modelling of surface exchange reaction, oxygen diffusion, and conductivity relaxation of solid oxides: Application to the van der Pauw method on disk-shaped samples

    Preis, W., 2015, In: Computational materials science. 103, p. 237-243

    Research output: Contribution to journal › Article › Research › peer-review

  22. 2014
  23. Published

    Application of the cyclic phase transformation concept for determining the effective austenite/ferrite interface mobility

    Gamsjäger, E., Chen, H. & van der Zwaag, S., 2014, In: Computational materials science. 83, p. 92-100

    Research output: Contribution to journal › Article › Research › peer-review

  24. Published

    Modeling diffusion-governed solidification of ternary alloys – Part 2:Macroscopic transport phenomena and macrosegregation

    Wu, M., Li, J., Ludwig, A. & Kharicha, A., 2014, In: Computational materials science. 92, p. 267-285

    Research output: Contribution to journal › Article › Research › peer-review

  25. Published

    Two-Dimensional Simulation of Reactive Diffusion in Binary Systems

    Svoboda, J., Stopka, J. & Fischer, F. D., 2014, In: Computational materials science. 95, p. 309-315

    Research output: Contribution to journal › Article › Research › peer-review

  26. 2013
  27. Published

    Modeling diffusion-governed solidification of ternary alloys - Part 1: Coupling solidification kinetics with thermodynamics

    Wu, M., Li, J., Ludwig, A. & Kharicha, A., 13 Jun 2013, In: Computational materials science. 79, p. 830-840 11 p.

    Research output: Contribution to journal › Article › Research › peer-review

  28. Published

    A New Computational Treatment of Reactive Diffusion in Binary Systems

    Svoboda, J. & Fischer, F. D., 2013, In: Computational materials science. 78, p. 39-46

    Research output: Contribution to journal › Article › Research › peer-review

  29. Published

    Back to and beyond Weibull – The hazard rate approach

    Stoyan, D., Funke, C. & Rasche, S., 2013, In: Computational materials science. 68, p. 181-188

    Research output: Contribution to journal › Article › Research › peer-review

  30. Published

    Modelling diffusion-governed solidification of ternary alloys - Part 1: Coupling solidification kinetics with thermodynamics

    Wu, M., Li, J., Ludwig, A. & Kharicha, A., 2013, In: Computational materials science. 79, p. 830-840

    Research output: Contribution to journal › Article › Research › peer-review

  31. 2012
  32. Published

    Modelling the micromorphology of heat treated Ti6Al4V forgings by means of spatial tessellations feasible for FEM analyses of microscale residual stresses

    Regener, B., Krempaszky, C., Werner, E. & Stockinger, M., Feb 2012, In: Computational materials science. 52, 1, p. 77-81 5 p.

    Research output: Contribution to journal › Article › Research › peer-review

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