相关论文: Exchange-correlation effects in the monoclinic to …
For most applications, zirconia (ZrO2) is doped with yttria. Doping leads to the stabilization of the tetragonal or cubic phase, and increased oxygen ion conductivity. Most previous surface studies of yttria-doped zirconia were plagued by…
We investigate the possible stabilization of ferroelectricity in bulk Y2O3-doped hafnia and zirconia. We use density functional theory (DFT) with large random supercells of hafnia and zirconia and study the relative phase stability of the…
The high-pressure phase stability of the metastable tetragonal zirconia is still under debate. The transition dynamics of shocked Y2O3 (3 mol%) stabilized tetragonal zirconia ceramics under laser-shock compression has been directly studied…
The tetragonal to monoclinic phase transformation of zirconia has been the subject of extensive studies over the last 20 years [1-4]. The main features of the transformation have been identified and its martensitic nature is now widely…
The microscopic mechanism leading to stabilization of cubic and tetragonal forms of zirconia (ZrO$_2$) is analyzed by means of a self-consistent tight-binding model. Using this model, energies and structures of zirconia containing different…
The tetragonal to monoclinic (t-m) phase transformation of zirconia has been the object of extensive investigations of the last twenty years, and is now recognised as being of martensitic nature. However, martensitic transformation has only…
Molecular dynamics (MD) is employed to investigate the plastic deformation mechanisms of single crystalline yttria-stabilized tetragonal zirconia (YSTZ) nanopillars under uniaxial compression. Simulation results show that the nanoscale…
Doping is the most common strategy employed in the development of new and improved materials. However, predicting the effects of doping on the atomic-scale structure of a material is often difficult or limited to high-end experimental…
We present an ab-initio based kinetic Monte Carlo model for ionic conductivity in single crystal yttria-stabilized zirconia. Ionic interactions are taken into account by combining density functional theory calculations and the cluster…
The effect of electron doping on the structural, transport, and magnetic properties of Mn (IV) - rich Ca1-xYxMnO3 (x < 0.2) samples have been investigated using neutron diffraction, neutron depolarization, magnetization and resistivity…
We study the origin of the cubic to tetragonal and tetragonal to monoclinic structural transitions in KCrF3, and the associated change in orbital order, paying particular attention to the relevance of super-exchange in both phases. We show…
Films of all-important compound hafnia (HfO2) can be prepared in an orthorhombic ferroelectric (FE) state that is ideal for applications, e.g. in memories or negative-capacitance field-effect transistors. The origin of this FE state remains…
Magnetism in transition-metal systems emerges from exchange interactions that depend sensitively on carrier density. Yet leveraging this sensitivity to deliberately engineer exchange frustration and associated topological spin textures…
In a recent letter, it has been predicted within first principle studies that Mn-doped ZrO2 compounds could be good candidate for spintronics application because expected to exhibit ferromagnetism far beyond room temperature. Our purpose is…
Single crystals of Ca(Fe1-xRux)2As2 (0<x<0.065) and Ca1-yLay(Fe0.973Ru0.027)2As2 (0<y<0.2) have been synthesized and studied with respect to their structural, electronic and magnetic properties. The partial substitution of Fe by Ru induces…
Zirconia is well-known for plenty of important morphologys with Zr coordination varying from sixfold in the octagonal phase to eightfold in the cubic or tetragonal phase. The development of empirical potentials to describe these zirconia…
First-principles calculation and anharmonic dynamical theory were used in sequence to explain a large excess heat capacity observed in yttria-stabilized zirconia in comparison with the additive rule value. It is found that the excessive…
The structural evolution of two selected compositions of Yttria-Stabilized Zirconia (YSZ), with 3mol% (3YSZ) and 8mol% (8YSZ) of Y2O3, have been investigated under pressure using in-situ synchrotron X-ray diffraction (XRD) and Raman…
We report significant enhancement in superconducting properties of yttrium substituted Ce1-xYxOFFeAs superconductors. The polycrystalline samples were prepared by two step solid state reaction technique. X-ray diffraction confirmed…
We study the electronic structure and magnetism of 25% Mn substituted cubic Zirconia (ZrO2) with several homogeneous and heterogeneous doping profiles using density-functional theory calculations. We find that all doping profiles show…