127 citations · 191 across the 5 of their papers we have counts for
5 papers
Multiscale modelling of diffusion and retention of hydrogen in multi-occupancy traps in irradiated bcc metals
Daniel Mason, Sanjeet Kaur, Samanyu Tirumala +3
We use molecular dynamics simulations to directly compute the effective diffusivity of hydrogen gas atoms in homogeneous distributions of monovacancies in tungsten and vanadium, an…
The effect of multi-occupancy traps on the diffusion and retention of multiple hydrogen isotopes in irradiated tungsten and vanadium
Sanjeet Kaur, Daniel R. Mason, Prashanth Srinivasan +5
We propose a computational scheme for the diffusion and retention of multiple hydrogen isotopes (HI) with multi-occupancy traps parameterized by first principles calculations. We s…
Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: a case study of silicon nitride
Ganesh Kumar Nayak, Prashanth Srinivasan, Juraj Todt +3
Amorphous silicon nitride (a-SiN) is a material which has found wide application due to its excellent mechanical and electrical properties. Despite the significant effort devoted i…
High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials
Jong Hyun Jung, Prashanth Srinivasan, Axel Forslund +1
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the re…
Ab initio vibrational free energies including anharmonicity for multicomponent alloys
Blazej Grabowski, Yuji Ikeda, Fritz Körmann +4
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent allo…