Related papers: Empirical oscillating potentials for alloys from a…
Stacking fault energies (SFEs) are vital parameters for understanding the deformation mechanisms in metals and alloys, with prior knowledge of SFEs from ab initio calculations being crucial for alloy design. Machine learning (ML) algorithms…
Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate materials for specific applications. In contrast, many…
A critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the limited availability of suitable interatomic potentials. Here, we introduce the Rapid Alloy Method for Producing Accurate General Empirical…
We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 38 binary systems…
We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and…
Modeling solute segregation to grain boundaries at near first-principles accuracy is a daunting task, particularly at finite concentrations and temperatures that require accurate assessments of solute-solute interactions and excess…
Ab initio calculation results for the electronic structure of disordered bcc Fe(x)Al(1-x) (0.4<x<0.75), Co(x)Al(1-x) and Ni(x)Al(1-x) (x=0.4; 0.5; 0.6) alloys near the 1:1 stoichiometry, as well as of the ordered B2 (FeAl, CoAl, NiAl)…
An artificial intelligence tool is exploited to discover and characterize a new molybdenum-base alloy that is the most likely to simultaneously satisfy targets of cost, phase stability, precipitate content, yield stress, and hardness.…
The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…
Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applicability. In this study, we present an approach to accelerate…
Lattice parameter, bulk modulus, formation energy and magnetism equilibrium structure in all-d transition metals $Ni_2XMn$ (X=Co,Cr,Fe) for Full and Inverse Heusler structure are studied by first-principles calculations. Tetragonal…
We analyze the supersymmetric features of isolated double-well potentials, both symmetric ones and ones under an asymmetric perturbation. Our studies are in concert with results obtained elsewhere. Further on, a particular interest is paid…
The successive ionization potentials (IPs) and electron affinities (EAs) for superheavy elements with $111 \leq Z \leq 114$, namely, Rg, Cn, Nh, and Fl are reexamined using the relativistic Fock-space coupled-cluster method with…
The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…
By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interface. The electronic properties of a model system built of…
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation…
The ordered structure of MgO-ZnO alloy system is a versatile tunable optical material promising for diverse optoelectronic applications. However, isovalent and isostructural alloy compositions of MgO-ZnO are generally unstable at ambient…
Fourier sine transforms containing irrational integrands are presented. Explicit closed form expressions are shown to be related to Lommel functions and in special cases to the Fresnel integrals. Such integrals arise in the semi-classical…
We derive interatomic potentials for zinc blende InAs, InP, GaAs and GaP semiconductors with possible applications in the realm of nanostructures. The potentials include bond stretching interaction between the nearest and next-nearest…
Machine learning potentials (MLPs) have become indispensable for performing accurate large-scale atomistic simulations and predicting crystal structures. This study introduces the development of a polynomial MLP specifically for the ternary…