Related papers: Zr and Sn substituted (NaBi)TiO based solid soluti…
Synthesis is a major challenge in the discovery of new inorganic materials. Currently, there is limited theoretical guidance for identifying optimal solid-state synthesis procedures. We introduce two selectivity metrics, primary and…
Ternary nitride materials hold promise for many optical, electronic, and refractory applications yet their preparation via solid-state synthesis remains challenging. Often, high pressures or reactive gasses are used to manipulate the…
We suggest that the lithiation of pristine SnO forms a layered Li$_\text{X}$O structure while the expelled tin atoms agglomerate into 'surface' planes separating the Li$_\text{X}$O layers. The proposed lithiation model widely differs from…
In the present study, structural changes due to gradual doping of Sr in BaTiO3 were investigated by both x-ray and neutron powder diffraction techniques. Ba1-xSrxTiO3 (x=0.0, 0.5 and 1.0) samples were synthesized by PVA evaporation method…
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive…
It is generally assumed that one solute atom will occupy only one lattice site in a substitutional solid solution. We here report an interesting discovery by first-principles calculations that a large solute atom can replace multiple matrix…
A thermodynamically consistent multiphase phase-field approach for stress and temperature-induced martensitic phase transformation at the nanoscale and under large strains is developed. A total of N independent order parameters are…
Despite their structural similarities, SrBi$_2$Ta$_2$O$_9$ (SBT) and SrBi$_2$Nb$_2$O$_9$ (SBN) undergo a different sequence of phase transitions. The phase diagram of SBT as a function of the temperature includes an intermediate phase…
Lead titanate (PbTiO3) is a classical example of a ferroelectric perovskite oxide illustrating a displacive phase transition accompanied by a softening of a symmetry-breaking mode. The underlying assumption justifying the soft-mode theory…
A phenomenological thermodynamic theory of BaxSr(1-x)TiO3 (BST-x) thin films epitaxially grown on cubic substrates is developed using the Landau-Devonshire approach. The eighth-order thermodynamic potential for BT single crystal and…
X-ray diffraction studies on a Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_3$ (PZN) single crystal sample show the presence of two different structures. An outer-layer exists in the outer most $\sim$ 10 to 50~$\mu$m of the crystal, and undergoes a…
Temperature evolution of dielectric response, atomic structure, and lattice dynamics in thin film of sodium niobate in the epitaxial NaNbO$_3$/SrRuO$_3$/(001)MgO heterostructure is studied by dielectric measurements, x-ray diffraction, and…
Structural phase transformations of [110] electric field cooled Pb(Mg1/3Nb2/3)O3-30%PbTiO3 (PMN-30%PT) crystals have been performed by x-ray diffraction in a field-cooled (FC) condition. A phase sequence of…
The properties of Ni-doped strontium titanate are studied using X-ray diffraction and XAFS spectroscopy. It is shown that regardless of the preparation conditions, the SrTi1-xNixO3 solid solution and the NiTiO3 phase are the most stable…
We report on the effect of Ni substitution at the Co site on the physical properties of NaxCoO2 system by investigating the series NaxCo1-yNiyO2 (x=0.75, 0<y<0.15). An upturn in the resistivity is observed in all Ni substituted samples as…
New MAX phases Ti2(AlxCu1-x)N and Nb2CuC were synthesized by A-site replacement by reacting Ti2AlN and Nb2AlC, respectively, with CuCl2 or CuI molten salt. X-ray diffraction, scanning electron microscopy, and atomically-resolved scanning…
Metastable LiMeO2-ZnO (Me = Fe3+, Ti3+) solid solutions with rock salt crystal structure have been synthesized by solid state reaction of ZnO with LiMeO2 complex oxides at 7.7 GPa and 1350-1450 K. Structure, phase composition, thermal…
The mineral barlowite, Cu$_4$(OH)$_6$FBr, has been the focus of recent attention due to the possibility of substituting the interlayer Cu$^{2+}$ site with non-magnetic ions to develop new quantum spin liquid materials. We re-examine…
Method of derivation of phenomenological thermodynamic potential of solid solutions is proposed in which the interaction of the order parameters of constituents is introduced through the account of elastic strain due to misfit of the…
The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in {\alpha}-Zr. It is predicted…