All Outputs (6)

Stoichiometry and annealing condition on hydrogen capacity of TiCr2-x AB2 alloys (2023)
Journal Article

This study presents the effect of stoichiometry and annealing condition on Ti–Cr AB2-type hydrogen storage alloys. Prior to annealing the majority phase of the as-cast alloys was the C14 Laves phase, with separate Ti and Cr phases. Annealing treatmen... Read More about Stoichiometry and annealing condition on hydrogen capacity of TiCr2-x AB2 alloys.

High-pressure behavior of the magnetic van der Waals molecular framework Ni(NCS) 2 (2023)
Journal Article

Two-dimensional materials offer a unique range of magnetic, electronic, and mechanical properties which can be controlled by external stimuli. Pressure is a particularly important stimulus, as it can be achieved readily and can produce large response... Read More about High-pressure behavior of the magnetic van der Waals molecular framework Ni(NCS) 2.

Towards Pareto optimal high entropy hydrides via data-driven materials discovery (2023)
Journal Article

The ability to rapidly screen material performance in the vast space of high entropy alloys is of critical importance to efficiently identify optimal hydride candidates for various use cases. Given the prohibitive complexity of first principles simul... Read More about Towards Pareto optimal high entropy hydrides via data-driven materials discovery.

Modulated self-assembly of hcp topology MOFs of Zr/Hf and the extended 4,4′-(ethyne-1,2-diyl)dibenzoate linker (2023)
Journal Article

Careful control of synthetic conditions can enhance the structural diversity of metal–organic frameworks (MOFs) within individual metal-linker combinations. Herein, we show that hcp topology MOFs of both Zr(iv) and Hf(iv), linked by the extended (eth... Read More about Modulated self-assembly of hcp topology MOFs of Zr/Hf and the extended 4,4′-(ethyne-1,2-diyl)dibenzoate linker.

Non-collinear magnetism in the post-perovskite thiocyanate frameworks CsM(NCS)3 (2023)
Journal Article

AMX3 compounds are structurally diverse, a notable example being the post-perovskite structure which adopts a two-dimensional framework with corner- and edge-sharing octahedra. Few molecular post-perovskites are known and of these, none have reported... Read More about Non-collinear magnetism in the post-perovskite thiocyanate frameworks CsM(NCS)3.

Substitutional effect of Ti-based AB2 hydrogen storage alloys: A density functional theory study (2023)
Journal Article

Stability of AB2 alloy in Laves phases C14 and C15 were studied by first-principle density functional theory simulations. A range of different combinations of B and C elements in the Ti1−xCxB2 alloys were considered. The formation energies of these a... Read More about Substitutional effect of Ti-based AB2 hydrogen storage alloys: A density functional theory study.