Related papers: Zr and Sn substituted (NaBi)TiO based solid soluti…
Understanding ferroelectricity is of both fundamental and technological importance to further stimulate the development of new materials designs and manipulations. Here, we perform an in-depth first-principle study on the well-known…
This work presents the results of a study on the solid-state synthesis of barium titanate under continuous microwave radiation from a 24 GHz gyrotron in a multimode cavity reactor. It is shown that in localized domains where fine-scale…
The structure and the dielectric properties of Pb(Zn1/3Nb2/3)O3 (PZN) crystal have been investigated by means of high-resolution synchrotron x-ray diffraction (with an x-ray energy of 32 keV) and dielectric spectroscopy (in the frequency…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
In this work, the potential to exploit Aurivillius higher order composition (n=6) given by Bi4Ti3O12-3BiFeO3 as single phase and high temperature magnetoelectric materials are well explored by elaborately studying the concerned structure…
Increasing attention is being paid to $\alpha$$_2$ Ti$_3$(Al,Sn) precipitation from the $\alpha$ phase of titanium alloys owing to its effect on slip band formation, localisation and the implications for fatigue performance in jet engine…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
A series of Ni0.6-x/2Zn0.4-x/2SnxFe2O4 (x = 0.0, 0.05, 0.1, 0.15, 0.2 and 0.3) (NZSFO) ferrite composites have been synthesized from nano powders using standard solid state reaction technique. The spinel cubic structure of the investigated…
We extend our previous first-principles theory for perovskite ferroelectric phase transitions to treat also antiferrodistortive phase transitions. Our approach involves construction of a model Hamiltonian from a Taylor expansion,…
We have investigated the Vanadium- (V) substituted Ni-Zn-Co ferrites where the samples were prepared using solid-state reaction technique. The impact of V5+ substitution on the structural, magnetic, dielectric and electrical properties of…
Phase stabilities of Hf-Si-O and Zr-Si-O have been studied with first-principles and thermodynamic modeling. From the obtained thermodynamic descriptions, phase diagrams pertinent to thin film processing were calculated. We found that the…
$\alpha$-Li$_3$PS$_4$ is a promising solid-state electrolyte with the highest ionic conductivity among its polymorphs. However, its formation presents a thermodynamic paradox: the $\alpha$-phase is the equilibrium phase at high temperature…
Nickel vapor-deposited on the SrTiO$_3$(110) surface was studied using scanning tunneling microscopy, photoemission spectroscopy (PES), and density functional theory calculations. This surface forms a (4 $\times$ 1) reconstruction, composed…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
Magnetic skyrmions have been the focus of intense research due to their unique qualities which result from their topological protections. Previous work on Cu$_2$OSeO$_3$, the only known insulating multiferroic skyrmion material, has shown…
Higher OH concentration is identified in tetragonal barium titanate (BaTiO$_3$) nanorods synthesized by a hydrothermal method with 10 vol% ethylene glycol solvent [Inada, M. $et$ $al$. $Ceram.$ $Int.$ $2015$, $41$, 5581-5587]. This is…
We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of…
Ternary transition metal nitrides (TMNs) promise to significantly expand the material design space by opening new functionality and enhancing existing properties. However, most systems have only been investigated computationally and limited…
The thermodynamics of phase transitions of binary solutions into spatially inhomogeneous one-dimensional states is studied theoretically with taking into account nonlinear effects. It is shown that below the spinodal decomposition…
An interesting class of ternary metallic borides, known as the 212 MAX phase borides, is the recent advancement of the MAX phase family. In this article, results from ab-initio calculations on unexplored Ti$_2$PB$_2$, Zr$_2$PbB$_2$, and…