相关论文: Prediction on Elastic Properties of Nb-doped Ni Sy…

Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…

Elastic properties of Ti based \beta-alloy were studied by the method of the model structure first principle calculations. Concentrational dependence of Young modulus for the binary \beta-alloy Ti-Nb was discovered. It is shown that…

Nitriding introduces nitrides into the surface of steels, significantly enhancing the surface me-chanical properties. By combining the variable composition evolutionary algorithm and first-principles calculations based on density functional…

In this paper, a comprehensive study of the effects of Ni-doping on structural, electrical, thermal and magnetic properties of the NbB2 is presented. Low amounts (\leq 10 %) of Ni substitution on Nb sites cause structural distortions and…

Ni-rich $\gamma$ cells and Nb-rich eutectic droplets that form during laser power bed fusion solidification of Ni-Nb alloys are studied using experiments and simulations. Finite element simulations estimate the cooling rates in the melt…

The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…

We build random forests models to predict elastic properties and mechanical hardness of a compound, using only its chemical formula as input. The model training uses over 10,000 target compounds and 60 features based on stoichiometric…

Exact values for bulk and shear viscosity are important to characterize a fluid and they are a necessary input for a continuum description. Here we present two novel methods to compute bulk viscosities by non-equilibrium molecular dynamics…

0.5BiNdxFe1-xO3-0.5PbTiO3 (x=0.05, 0.10, 0.15, 0.20) composites were successfully synthesized by a solid state reaction technique. At room temperature X-ray diffraction shows tetragonal structure for all concentrations of Nd doped…

In order to establish the thermodynamic stability of a system, knowledge of its Gibbs free energy is essential. Most often, the Gibbs free energy is predicted within the CALPHAD framework using models employing thermodynamic properties,…

Niobium does not show any structure transition up to very high pressures. Nonetheless, by using density functional theory, we demonstrate in this work that it exhibits striking softening in elastic moduli C44 and C' at a pressure from 20 to…

The structure, thermodynamics and slow activated dynamics of the equilibrated metastable regime of glass-forming fluids remains a poorly understood problem of high theoretical and experimental interest. We apply a highly accurate…

We develop a mixed formulation for incompressible hyper-elastodynamics based on a continuum modeling framework recently developed and smooth generalizations of the Taylor-Hood element based on non-uniform rational B-splines (NURBS). This…

The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…

Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…

A law previously found for shear moduli of crystalline materials is developed and extended to all elastic moduli in solids and structures. Shear moduli were previously shown to depend only on specific volume. The bulk moduli of many…

Magnetization, susceptibility, specific heat, resistivity, neutron and x-ray diffraction have been used to characterize the properties of single crystalline CaFe2-xNixAs2 as a function of Ni doping for x varying from 0 to 0.1. The combined…

Bidisperse particle systems are common in both natural and engineered materials, and it is known to influence packing, flow, and stability. However, their direct effect on elastic properties, particularly in systems with attractive…

First-principles electronic-structure computes the lattice and elastic constants of single-crystal TiB and NbB and changes with Nb, Ti, Al, and V solutes. The data is built into an interpolation formula for lattice and elastic constants of…

We investigated the influence of doping antiferromagnetic MnN in polycrystalline MnN/CoFe exchange bias systems, showing high exchange bias of up to 1800 Oe at room temperature. The thermal stability of those systems is limited by nitrogen…