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

  23. Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy

    Ikeda, Y., Tanaka, I., Neugebauer, J. & Körmann, F., 2019, In : Physical Review Materials. 3, 11, 15 p., 113603.

    Research output: Contribution to journalArticleScientificpeer-review

  24. Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials

    Kostiuchenko, T., Körmann, F., Neugebauer, J. & Shapeev, A., 2019, In : npj Computational Materials. 5, 1, 7 p., 55.

    Research output: Contribution to journalArticleScientificpeer-review

  25. Indentation of a plastically deforming metal crystal with a self-affine rigid surface: A dislocation dynamics study

    Venugopalan, S. P. & Nicola, L., 2019, In : Acta Materialia. 165, p. 709-721

    Research output: Contribution to journalArticleScientificpeer-review

  26. Invar effects in FeNiCo medium entropy alloys: From an Invar treasure map to alloy design

    Rao, Z., Ponge, D., Körmann, F., Ikeda, Y., Schneeweiss, O., Friák, M., Neugebauer, J., Raabe, D. & Li, Z., 2019, In : Intermetallics. 111, 11 p., 106520.

    Research output: Contribution to journalArticleScientificpeer-review

  27. Kinetically driven ordering in phase separating alloys

    Zhang, X. & Sluiter, M. H. F., 2019, In : Physical Review Materials. 3, 9, 8 p., 095601.

    Research output: Contribution to journalArticleScientificpeer-review

  28. Modeling adhesive contacts under mixed-mode loading

    Khajeh Salehani, M., Irani, N. & Nicola, L., 2019, In : Journal of the Mechanics and Physics of Solids. 130, p. 320-329 10 p.

    Research output: Contribution to journalArticleScientificpeer-review

  29. Modelling adhesion and friction in contact problems

    Khajeh Salehani, M., 2019, 85 p.

    Research output: ThesisDissertation (TU Delft)

  30. Modelling surface roughening during plastic deformation of metal crystals under contact shear loading

    Irani, N. & Nicola, L., 2019, In : Mechanics of Materials. 132, p. 66-76

    Research output: Contribution to journalArticleScientificpeer-review

  31. Nano-scale failure in steel: Interace decohesion at iron/precipitate interfaces

    Elzas, A., 2019, 143 p.

    Research output: ThesisDissertation (TU Delft)

  32. Plastic contact of self-affine surfaces: Persson's theory versus discrete dislocation plasticity

    Venugopalan, S. P., Irani, N. & Nicola, L., 2019, In : Journal of the Mechanics and Physics of Solids. 132, 13 p., 103676.

    Research output: Contribution to journalArticleScientificpeer-review

  33. Plastic deformation of self-affine rough metal surfaces under contact loading: A green’s function dislocation dynamics analysis

    Parayil Venugopalan, S., 2019, 151 p.

    Research output: ThesisDissertation (TU Delft)

  34. Quantum signatures in quadratic optomechanics

    Machado, J. D. P., Slooter, R. J. & Blanter, Y. M., 2019, In : Physical Review A. 99, 5, 8 p., 053801.

    Research output: Contribution to journalArticleScientificpeer-review

  35. The effectiveness of reference-free modified embedded atom method potentials demonstrated for NiTi and NbMoTaW

    Srinivasan, P., Duff, A. I., Mellan, T. A., Sluiter, M. H. F., Nicola, L. & Simone, A., 2019, In : Modelling and Simulation in Materials Science and Engineering. 27, 6, 19 p., 065013.

    Research output: Contribution to journalArticleScientificpeer-review

  36. Ultrastrong medium-entropy single-phase alloys designed via severe lattice distortion

    Sohn, S. S., Kwiatkowski da Silva, A., Ikeda, Y., Körmann, F., Lu, W., Choi, W. S., Gault, B., Ponge, D., Neugebauer, J. & Raabe, D., 2019, In : Advanced Materials. 31, 8, 8 p., 1807142.

    Research output: Contribution to journalArticleScientificpeer-review

  37. 2018
  38. Anomalous phonon lifetime shortening in paramagnetic CrN caused by spin-lattice coupling: A combined spin and ab initio molecular dynamics study

    Stockem, I., Bergman, A., Glensk, A., Hickel, T., Körmann, F., Grabowski, B., Neugebauer, J. & Alling, B., 2018, In : Physical Review Letters. 121, 12, 6 p., 125902.

    Research output: Contribution to journalArticleScientificpeer-review

  39. Atomistic modeling of the orientation-dependent pseudoelasticity in NiTi: Tension, compression, and bending

    Srinivasan, P., Nicola, L. & Simone, A., 2018, In : Computational Materials Science. 154, p. 25-36

    Research output: Contribution to journalArticleScientificpeer-review

  40. Brute force composition scanning with a CALPHAD database to find low temperature body centered Cubic High Entropy alloys

    Klaver, T. P. C., Simonovic, D. & Sluiter, M. H. F., 2018, In : Entropy. 20, 12, 18 p., 911.

    Research output: Contribution to journalArticleScientificpeer-review

  41. Cohesive laws for shearing of iron/precipitate interfaces

    Elzas, A., Klaver, T. P. C. & Thijsse, B. J., 2018, In : Computational Materials Science. 152, p. 417-429

    Research output: Contribution to journalArticleScientificpeer-review

  42. Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23- x Fe x C6 (x = 0-3) carbides

    Souissi, M., Sluiter, M. H. F., Matsunaga, T., Tabuchi, M., Mills, M. J. & Sahara, R., 2018, In : Scientific Reports. 8, 1, 9 p., 7279.

    Research output: Contribution to journalArticleScientificpeer-review

  43. Experimental investigation and thermodynamic modelling of LiF-NdF3-DyF3 system

    Abbasalizadeh, A., Sridar, S., Chen, Z., Sluiter, M., Yang, Y., Sietsma, J., Seetharaman, S. & Hari Kumar, K. C., 2018, In : Journal of Alloys and Compounds. 753, p. 388-394

    Research output: Contribution to journalArticleScientificpeer-review

  44. Finite element modelling of creep cavity filling by solute diffusion

    Versteylen, C. D., Szymański, N. K., Sluiter, M. H. F. & van Dijk, N. H., 2018, In : Philosophical Magazine (London, 2003). 98, 10, p. 864-877

    Research output: Contribution to journalArticleScientificpeer-review

  45. First principles phase diagram calculation for the 2D TMD system WS2−WTe2

    Burton, B. P. & Sluiter, M. H. F., 2018, In : Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 63, p. 142-147

    Research output: Contribution to journalArticleScientificpeer-review

  46. Impact of chemical fluctuations on stacking fault energies of CrCoNi and CrMnFeCoNi high entropy alloys from first principles

    Ikeda, Y., Körmann, F., Tanaka, I. & Neugebauer, J., 2018, In : Entropy. 20, 9, 10 p., 655.

    Research output: Contribution to journalArticleScientificpeer-review

  47. Modeling and simulation in tribology across scales: An overview

    Vakis, A. I., Yastrebov, V. A., Scheibert, J., Nicola, L., Dini, D., Minfray, C., Almqvist, A., Paggi, M., Lee, S., Echeverri Restrepo, S. & More Authors, 2018, In : Tribology International. 125, p. 169-199

    Research output: Contribution to journalReview articleScientificpeer-review

  48. Modelling coupled normal and tangential tractions in adhesive contacts

    Khajeh Salehani, M., Irani, N., Müser, M. H. & Nicola, L., 2018, In : Tribology International. 124, p. 93-101

    Research output: Contribution to journalArticleScientificpeer-review

  49. Modelling the formation and self-healing of creep damage in iron-based alloys

    Versteylen, C. D., Sluiter, M. H. F. & van Dijk, N. H., 2018, In : Journal of Materials Science. 53, 20, p. 14758-14773

    Research output: Contribution to journalArticleScientificpeer-review

  50. On the proportionality between area and load in line contacts

    van Dokkum, J. S., Khajeh Salehani, M., Irani, N. & Nicola, L., 2018, In : Tribology Letters. 66, 3, 8 p., 115.

    Research output: Contribution to journalArticleScientificpeer-review

  51. Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni

    Gong, Y., Grabowski, B., Glensk, A., Körmann, F., Neugebauer, J. & Reed, R. C., 2018, In : Physical Review B. 97, 21, 8 p., 214106.

    Research output: Contribution to journalArticleScientificpeer-review

  52. Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

    Zhang, X., Grabowski, B., Körmann, F., Ruban, A. V., Gong, Y., Reed, R. C., Hickel, T. & Neugebauer, J., 2018, In : Physical Review B. 98, 22, 24 p., 224106.

    Research output: Contribution to journalArticleScientificpeer-review

  53. Temperature-dependent phonon spectra of magnetic random solid solutions

    Ikeda, Y., Körmann, F., Dutta, B., Carreras, A., Seko, A., Neugebauer, J. & Tanaka, I., 2018, In : npj Computational Materials. 4, 1, 7 p., 7.

    Research output: Contribution to journalArticleScientificpeer-review

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