Studies are carried out on the equilibrium structural, mechanical properties, and melting
points of NbSi2 with four ground‐state crystal structures (C40, C11b, C54, and C49) using …

The dissimilar weld interface for the AA5083 and HSLA steel alloy pair made by FSW
technique was investigated to explore the impact of the friction heat flow across the …

Titanium tetra hydride is considered for hydrogen storage purposes. Firstly, formation
energy, hydrogen desorption temperature and gravimetric hydrogen density of TiH 4 is …

The pressure dependence of the lattice and elastic constants of the orthorhombic YBa 2 Cu
3 O 7 are firstly investigated using the first principles calculations based on the density …

First principles calculations have been adopted to explore ground-state and high-pressure
properties of KCaH3 and KSrH3 orthorhombic perovskite hydrides for the purpose of solid …

In this paper, the effect of pressure on various properties of brookite and rutile TiO 2 has
been investigated along with a phase transition study. It is seen that brookite gets …

All-electron self-consistent full potential augmented plane waves+ local orbital method (FP-
APW+ lo) within generalized gradient density approximation (GGA) is used to study …

An extension of the existing force field for classical simulations was derived, and applied to
Li 2 TiO 3, Li 2 SnO 3, Li 2 SiO 3 and other oxides such as SiO 2 and SnO 2. Using density …

Understanding the underlying constitutional mechanisms for the stability of complex phases
and comprehending it is crucial to find new materials with desired mechanical and physical …

The orthorhombic niobates containing magnetic transition ions such as Mn, Fe, Co, and Ni
show excellent promise for materials in energy storage, electro-photoactivity, and low …