Related papers: Empirical oscillating potentials for alloys from a…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline),…
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with…
Using polarized and unpolarized neutron scattering we show that interstitial Fe in superconducting Fe_{1+y}Te_{1-x}Se_x induces a magnetic Friedel-like oscillation that diffracts at Q_(in-plane)=(1/2,0) and involves >50 neighboring Fe…
We have obtained accurate ab initio quartet potentials for the diatomic metastable triplet helium + alkali-metal (Li, Na, K, Rb) systems, using all-electron restricted open-shell coupled cluster singles and doubles with noniterative triples…
The mechanisms for strong electron-phonon coupling predicted for hydrogen-rich alloys with high superconducting critical temperature ($T_c$) are examined within the Migdal-Eliashberg theory. Analysis of the functional derivative of $T_c$…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
For large-scale atomistic simulations of magnetic materials, the interplay of atomic and magnetic degrees of freedom needs to be described with high computational efficiency. Here we present an analytic bond-order potential (BOP) for…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this letter, a new first-principles…
We develop and compare four interatomic potentials for iron: a simple machine-learned embedded atom method (EAM) potential, a potential with machine-learned two- and three-body-dependent terms, a potential with machine-learned EAM and…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
We present a computational framework that integrates machine learning with high-throughput \textit{ab initio} calculations to screen over 2.8 million compounds for metallic transport. We identify several intermetallic candidates with…
Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, this framework allows for the calculation of one- and…
Rajasekharan and Girgis reported that binary systems with intermetallic compounds of a particular crystal structure form a straight line on a map using Miedema parameters. In this paper, the universality of that observation is examined.…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
We have developed a new machine learned interatomic potential for the prototypical austenitic steel Fe$_{7}$Cr$_{2}$Ni, using the Gaussian approximation potential (GAP) framework. This new GAP can model the alloy's properties with close to…
This is an introduction to the theoretical physics of metals for students and physicists from other specialities. Certain simple consequences of the Fermi statistics in pure metals are first addressed, namely the Peierls distortion, Kohn…