Research Output

2020

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

Open Access
File
1 Downloads (Pure)

Atomistic Simulations of Nickel-Titanium Shape-Memory Alloys

Srinivasan, P., 2020, (Unpublished) 115 p.

Research output: ThesisDissertation (TU Delft)

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

Open Access
File
3 Downloads (Pure)

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

2 Citations (Scopus)

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

Open Access
File
1 Citation (Scopus)
14 Downloads (Pure)

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

Open Access
File
1 Citation (Scopus)
8 Downloads (Pure)

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

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

5 Citations (Scopus)

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

Open Access
File
52 Downloads (Pure)

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

Open Access
File
7 Downloads (Pure)

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

Open Access
File
1 Citation (Scopus)
15 Downloads (Pure)

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

Open Access
File
1 Citation (Scopus)
15 Downloads (Pure)

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

Open Access
File
10 Downloads (Pure)

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

Open Access
File
21 Downloads (Pure)

Surface segregation in Cr-Mn-Fe-Co-Ni high entropy alloys

Ferrari, A. & Körmann, F., 2020, In : Applied Surface Science. 533, 7 p., 147471.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
1 Downloads (Pure)

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

Open Access
File
2 Citations (Scopus)
35 Downloads (Pure)
2019

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

Open Access
File
61 Citations (Scopus)
154 Downloads (Pure)

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

Open Access
File
7 Citations (Scopus)
59 Downloads (Pure)

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

2 Citations (Scopus)

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

Open Access
File
28 Citations (Scopus)
60 Downloads (Pure)

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

Open Access
File
2 Citations (Scopus)
41 Downloads (Pure)

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

Open Access
File
9 Citations (Scopus)
41 Downloads (Pure)

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

Open Access
File
19 Citations (Scopus)
65 Downloads (Pure)

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

Open Access
File
3 Citations (Scopus)
88 Downloads (Pure)

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

5 Citations (Scopus)

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

Open Access
File
37 Downloads (Pure)

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

Open Access
File
2 Citations (Scopus)
65 Downloads (Pure)

Modelling adhesion and friction in contact problems

Khajeh Salehani, M., 2019, 85 p.

Research output: ThesisDissertation (TU Delft)

30 Downloads (Pure)

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

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

Elzas, A., 2019, 143 p.

Research output: ThesisDissertation (TU Delft)

Open Access
File
90 Downloads (Pure)

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

Open Access
File
1 Citation (Scopus)
45 Downloads (Pure)

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)

Open Access
File
137 Downloads (Pure)

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

Open Access
File
1 Citation (Scopus)
61 Downloads (Pure)

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

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

Open Access
File
37 Citations (Scopus)
24 Downloads (Pure)
2018

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

Open Access
File
11 Citations (Scopus)
11 Downloads (Pure)
5 Citations (Scopus)

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

Open Access
File
22 Downloads (Pure)

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

Open Access
File
3 Citations (Scopus)
2 Downloads (Pure)

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

Open Access
File
5 Citations (Scopus)
18 Downloads (Pure)

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

1 Citation (Scopus)

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

Open Access
File
5 Citations (Scopus)
42 Downloads (Pure)

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

1 Citation (Scopus)

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

Open Access
File
18 Citations (Scopus)
23 Downloads (Pure)

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

108 Citations (Scopus)

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

6 Citations (Scopus)

Modelling self healing creep steel

Versteylen, C., 2018, 123 p.

Research output: ThesisDissertation (TU Delft)

Open Access
File
64 Downloads (Pure)

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

Open Access
File
8 Citations (Scopus)
29 Downloads (Pure)

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

Open Access
File
3 Citations (Scopus)
23 Downloads (Pure)