相关论文: Zirconia and hafnia polymorphs -- ground state str…
The intermetallic compound ZrCo and its hydrides are important materials for their use in hydrogen isotope storage. The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX3 (X= H, D and T) are reported. While the…
Background: Deep third minima have been predicted in some non-self-consistent models to impact fission pathways of thorium and uranium isotopes. These predictions have guided the interpretation of resonances seen experimentally. On the…
We used a diffusion Monte Carlo technique to describe the properties of fully-heavy compact arrangements (no dibaryon molecules) including six quarks and no antiquarks within the framewok of a constituent quark model. Only arrangements…
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…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…
We report the bulk and surface properties of lithium computed within a full potential LCGTO formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to…
A Shadow Wave Function (SWF) is employed along with Variational Monte Carlo techniques to describe the ground state properties of solid molecular para-hydrogen. The study has been extended to densities below the equilibrium value, to obtain…
Spinel ferrites in general show a rich interplay of structural, electronic, and magnetic properties. Here, we particularly focus on zinc ferrite (ZFO), which has been observed experimentally to crystallise in the cubic $normal$ spinel…
Purpose - The purpose of this paper is to describe finite element modelling for fracture and fatigue behaviour of zirconia toughened alumina microstructures. Design/methodology/approach - A two-dimensional finite element model is developed…
The Mg-Zn and Al-Zn binary alloys have been investigated theoretically under static isotropic pressure. The stable phases of these binaries on both initially hexagonal-close-packed (HCP) and face-centered-cubic (FCC) lattices have been…
The Zener polarons recently found in half-doped manganites are usually seen as mixed valence entities ruled by a double exchange Hamiltonian involving only correlated electrons of the metals. They can however be considered as ferrimagnetic…
The antipolar $Pbcn$ phase of HfO$_2$ has been suggested to play an important role in the phase transition and polarization switching mechanisms in ferroelectric hafnia. In this study, we perform a comprehensive benchmark of density…
We perform first principles simulations for the structural, elastic and electronic properties of orthorhombic samarium orthoferrite $SmFeO_3$ within the framework of density functional theory. A number of different density functionals, such…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
HfO$_2$ is an important high-$\kappa$ dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anharmonic solid, and thus describing its…
It is well known that the irradiation-induced defects strongly influence the mechanical properties of zirconium (Zr) or its alloys in nuclear reactors. However, how the point defect changes the mechanical properties has been rarely studied.…