1. 2020
  2. Asphaltene Aggregation in Aqueous Solution Using Different Water Models: A Classical Molecular Dynamics Study

    Vatti, A. K., Caratsch, A., Sarkar, S., Kundarapu, L. K., Gadag, S., Nayak, U. Y. & Dey, P., 2020, In : ACS Omega. 5, 27, p. 16530–16536

    Research output: Contribution to journalArticleScientificpeer-review

  3. Calphad Modeling of LRO and SRO Using ab initio Data

    Enoki, M., Sundman, B., Sluiter, M. H. F., Selleby, M. & Ohtani, H., 2020, In : Metals. 10, 8, 31 p., 998.

    Research output: Contribution to journalArticleScientificpeer-review

  4. Combined Al and C alloying enables mechanism-oriented design of multi-principal element alloys: Ab initio calculations and experiments

    Kies, F., Ikeda, Y., Ewald, S., Schleifenbaum, J. H., Hallstedt, B., Körmann, F. & Haase, C., 2020, In : Scripta Materialia. 178, p. 366-371

    Research output: Contribution to journalArticleScientificpeer-review

  5. Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys

    Ishibashi, S., Ikeda, Y., Körmann, F., Grabowski, B. & Neugebauer, J., 2020, In : Physical Review Materials. 4, 2, 15 p., 023608.

    Research output: Contribution to journalArticleScientificpeer-review

  6. Design of a dual-phase hcp-bcc high entropy alloy strengthened by ω nanoprecipitates in the Sc-Ti-Zr-Hf-Re system

    Rogal, L., Ikeda, Y., Lai, M., Körmann, F., Kalinowska, A. & Grabowski, B., 2020, In : Materials and Design. 192, 10 p., 108716.

    Research output: Contribution to journalArticleScientificpeer-review

  7. Direct observation and modeling of growth-induced stacking fault in chromium-rich γ-M23C6 carbides

    Souissi, M., Sluiter, M. H. F., Matsunaga, T., Tabuchi, M., Mills, M. J. & Sahara, R., 2020, In : Scripta Materialia. 178, p. 290-294

    Research output: Contribution to journalArticleScientificpeer-review

  8. Dislocation-induced breakthrough of strength and ductility trade-off in a non-equiatomic high-entropy alloy

    Guo, W., Su, J., Lu, W., Liebscher, C. H., Kirchlechner, C., Ikeda, Y., Körmann, F., Liu, X., Xue, Y. & Dehm, G., 2020, In : Acta Materialia. 185, p. 45-54

    Research output: Contribution to journalArticleScientificpeer-review

  9. Enthalpy of formation of binary solid and liquid Mg alloys: Comparison of Miedema-model calculations with data reported in literature

    Boom, R. & de Boer, F., 2020, In : CALPHAD: the international research journal for calculation of phase diagrams. 68, 29 p., 101647.

    Research output: Contribution to journalArticleScientificpeer-review

  10. On the load-area relation in rough adhesive contacts

    Khajeh Salehani, M., van Dokkum, J. S., Irani, N. & Nicola, L., 2020, In : Tribology International. 144, 7 p., 106099.

    Research output: Contribution to journalArticleScientificpeer-review

  11. Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni

    Zhu, L. F., Körmann, F., Ruban, A. V., Neugebauer, J. & Grabowski, B., 2020, In : Physical Review B. 101, 14, 12 p., 144108.

    Research output: Contribution to journalArticleScientificpeer-review

  12. Phonons in magnetically disordered materials: Magnetic versus phononic time scales

    Dutta, B., Körmann, F., Ghosh, S., Sanyal, B., Neugebauer, J. & Hickel, T., 2020, In : Physical Review B. 101, 9, 10 p., 094201.

    Research output: Contribution to journalArticleScientificpeer-review

  13. Role of magnetic ordering for the design of quinary TWIP-TRIP high entropy alloys

    Wu, X., Li, Z., Rao, Z., Ikeda, Y., Dutta, B., Körmann, F., Neugebauer, J. & Raabe, D., 2020, In : Physical Review Materials. 4, 3, 14 p., 033601.

    Research output: Contribution to journalArticleScientificpeer-review

  14. Single-crystal copper films on sapphire

    Janssen, G. C. A. M., van der Pers, N. M., Hendrikx, R. W. A., Böttger, A. J., Kwakernaak, C., Rieger, B. & Sluiter, M. H. F., 2020, In : Thin Solid Films. 709, 7 p., 138137.

    Research output: Contribution to journalArticleScientificpeer-review

  15. Stability, geometry and electronic properties of BHn (n = 0 to 3) radicals on the Si{0 0 1}3 1:H surface from first-principles

    Fang, C. M., Mohammodi, V., Nihtianov, S. & Sluiter, M. H. F., 2020, In : Journal of Physics Condensed Matter. 32, 23, 10 p., 235201.

    Research output: Contribution to journalArticleScientificpeer-review

  16. Unveiling the mechanism of abnormal magnetic behavior of FeNiCoMnCu high-entropy alloys through a joint experimental-theoretical study

    Rao, Z., Dutta, B., Körmann, F., Ponge, D., Li, L., He, J., Stephenson, L., Schäfer, L., Skokov, K., Gutfleisch, O., Raabe, D. & Li, Z., 2020, In : Physical Review Materials. 4, 1, 15 p., 014402.

    Research output: Contribution to journalArticleScientificpeer-review

  17. 2019
  18. Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys

    Ikeda, Y., Grabowski, B. & Körmann, F., 2019, In : Materials Characterization. 147, p. 464-511

    Research output: Contribution to journalReview articleScientificpeer-review

  19. Ab initio vibrational free energies including anharmonicity for multicomponent alloys

    Grabowski, B., Ikeda, Y., Srinivasan, P., Körmann, F., Freysoldt, C., Duff, A. I., Shapeev, A. & Neugebauer, J., 2019, In : npj Computational Materials. 5, 1, 7 p., 80.

    Research output: Contribution to journalArticleScientificpeer-review

  20. Cohesive laws describing the interface behaviour of iron/precipitate interfaces under mixed loading conditions

    Elzas, A. & Thijsse, B., 2019, In : Mechanics of Materials. 129, p. 265-278

    Research output: Contribution to journalArticleScientificpeer-review

  21. Engineering atomic-level complexity in high-entropy and complex concentrated alloys

    Oh, H. S., Sang Jun, K., Odbadrakh, K., Ryu, W. H., Yoon, K. N., Mu, S., Körmann, F., Ikeda, Y., Tasan, C. C., Raabe, D., Egami, T. & Park, E. S., 2019, In : Nature Communications. 10, 1, 8 p., 2090.

    Research output: Contribution to journalArticleScientificpeer-review

  22. Green's function molecular dynamics including viscoelasticity

    van Dokkum, J. & Nicola, L., 2019, In : Modelling and Simulation in Materials Science and Engineering. 27, 7, 15 p., 075006.

    Research output: Contribution to journalArticleScientificpeer-review

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