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This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…
Rational material design by elemental substitution is useful in tailoring materials to have desirable properties. Here we consider three non-equivalent substitutional series based on Co$_2$FeGe, viz; (Co$_{2-\alpha}$Mn$_\alpha$)FeGe,…
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…
In a magnetic shape memory alloy system, we vary composition following phenomenological arguments to tune macroscopic properties. We achieve significantly higher shift in austenite to martensitic phase transition temperature with magnetic…
Within the recently introduced auxiliary master equation approach it is possible to address steady state properties of strongly correlated impurity models, small molecules or clusters efficiently and with high accuracy. It is particularly…
Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability…
We study a balanced two-component system of ultracold fermions in one dimension with attractive interactions and subject to a spin-dependent optical lattice potential of opposite sign for the two components. We find states with different…
The existence and properties of phase-space structures in current-carrying pair plasmas is studied by means of the finite amplitude expressions of the pseudo-potential method. Emphasis is given to double layers, solitary structures and…
The purpose of this paper is to investigate the stabilization of a one-dimensional coupled wave equations with non smooth localized viscoelastic damping of Kelvin-Voigt type and localized time delay. Using a general criteria of…
We use the ideas of Adly-Attoych-Cabot [Adv. Mech. Math., 12, Springer, 2006] on finite-time stabilization of dry friction oscillators to establish a theorem on finite-time stabilization of differential inclusions with a moving polyhedral…
We systematically investigate the electronic structure, magnetic order, and valence states of $\alpha$-Pu$_{2}$O$_{3}$ (\emph{C}-type) by using first-principles calculations. $\alpha$-Pu$_{2}$O$_{3}$ can be constructed from PuO$_{2}$ by…
The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…
The polycrystalline Bi1-xHoxFeO3 (x=0, 0.05, 0.1) compounds were synthesized by conventional solid-state route. Rietveld refinement reveals that all the compounds were stabilized in rhombohedral structure with R3c (IUCr No. 161) space…
In statistical physics, the efficiency of tempering approaches strongly depends on ingredients such as the number of replicas $R$, reliable determination of weight factors and the set of used temperatures, ${\mathcal T}_R = \{T_1, T_2,…
The long-term stability of the evolution of two-planet systems is considered by using the general three body problem (GTBP). Our study is focused on the stability of systems with adjacent orbits when at least one of them is highly…
We calculate the configurational entropy of colloidal particles in a confined geometry interacting as hard disks using Monte Carlo integration method. In particular, we consider systems with three kinds of boundary conditions: hard,…
This paper deals with the exponential stability of systems made of a hyperbolic PDE coupled with an ODE with different time scales, the dynamics of the PDE being much faster than that of the ODE. Such a difference of time scales is modeled…
A multidisciplinary approach is presented to analyse the precipitation process in a model Al-Cu alloy. Although this topic has been extensively studied in the past, most of the investigations are focussed either on transmission electron…
We compare the trends on the strength of electronic correlations across the different phases of elemental Pu focusing on its site and orbital dependence, using a combination of density functional theory (DFT) and dynamical mean field theory…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…