Ab initio vibrational free energies including anharmonicity for multicomponent alloys B Grabowski, Y Ikeda, P Srinivasan, F Körmann, C Freysoldt, AI Duff, ...
npj computational materials 5 (1), 80, 2019
92 2019 Frontiers in atomistic simulations of high entropy alloys A Ferrari, B Dutta, K Gubaev, Y Ikeda, P Srinivasan, B Grabowski, ...
Journal of Applied Physics 128 (15), 2020
45 2020 Modeling pseudo-elasticity in NiTi: Why the MEAM potential outperforms the EAM-FS potential P Srinivasan, L Nicola, A Simone
Computational Materials Science 134, 145-152, 2017
34 2017 The effectiveness of reference-free modified embedded atom method potentials demonstrated for NiTi and NbMoTaW P Srinivasan, AI Duff, TA Mellan, MHF Sluiter, L Nicola, A Simone
Modelling and Simulation in Materials Science and Engineering 27 (6), 065013, 2019
24 2019 Atomistic modeling of the orientation-dependent pseudoelasticity in NiTi: Tension, compression, and bending P Srinivasan, L Nicola, A Simone
Computational Materials Science 154, 25-36, 2018
24 2018 Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic Y Zhou, P Srinivasan, F Körmann, B Grabowski, R Smith, P Goddard, ...
Physical Review B 105 (21), 214302, 2022
23 2022 High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials JH Jung, P Srinivasan, A Forslund, B Grabowski
npj Computational Materials 9 (1), 3, 2023
18 2023 Anharmonicity in bcc refractory elements: A detailed ab initio analysis P Srinivasan, A Shapeev, J Neugebauer, F Körmann, B Grabowski
Physical Review B 107 (1), 014301, 2023
9 2023 Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals A Forslund, JH Jung, P Srinivasan, B Grabowski
Phys. Rev. B 107 (17), 174309, 2023
8 2023 Li5 Sn, the Most Lithium-Rich Binary Stannide: A Combined Experimental and Computational Study RU Stelzer, Y Ikeda, P Srinivasan, TS Lehmann, B Grabowski, R Niewa
Journal of the American Chemical Society 144 (16), 7096-7110, 2022
6 2022 Performance of two complementary machine-learned potentials in modelling chemically complex systems K Gubaev, V Zaverkin, P Srinivasan, AI Duff, J Kästner, B Grabowski
npj Computational Materials 9 (1), 129, 2023
5 2023 Molecular dynamics simulations of the two-way shape-memory effect in NiTi nanowires P Srinivasan, L Nicola, B Thijsse, A Simone
MRS Online Proceedings Library (OPL) 1782, 35-40, 2015
5 2015 Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom P Srinivasan, D Demuriya, B Grabowski, A Shapeev
npj Computational Materials 10 (1), 41, 2024
1 2024 Exploring the limits of machine-learned potentials for chemically complex multicomponent systems K Gubaev, V Zaverkin, P Srinivasan, AI Duff, J Kästner, B Grabowski
1 2022 Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles LF Zhu, P Srinivasan, Y Gong, T Hickel, B Grabowski, F Körmann, ...
Physical Review B 109 (9), 094110, 2024
2024 Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition JH Jung, A Forslund, P Srinivasan, B Grabowski
Physical Review B 108 (18), 184107, 2023
2023 Molecular dynamics simulations of phase transformations in niti bicrystals P Srinivasan, L Nicola, A Simone
Proceedings of the 24th International Congress of Theoretical and Applied …, 2016
2016 