Related papers: Empirical oscillating potentials for alloys from a…
Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. We report the results of ab initio LDA/GGA computations for the following systems: AgAu, AgCd, AgMg, AgMo*, AgNa,…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Au-Fe alloys are of immense interest due to their biocompatibility, anomalous hall conductivity, and applications in various medical treatment. However, irrespective of the method of preparation, they often exhibit a high-level of disorder,…
Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: {Bi-In, Bi-Mg,…
This work demonstrates that fine-tuning transforms foundational machine-learned interatomic potentials (MLIPs) to achieve consistent, near-ab initio accuracy across diverse architectures. Benchmarking five leading MLIP frameworks (MACE,…
Two intermetallic FeAl compounds with Al content of 70.68 and 72.17 at.pct were studied using M\"ossbauer spectroscopy (5 to 296 K) and X-ray diffraction (15 to 300 K). The compounds were found to crystallize in the orthorhombic Cmcm space…
Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…
The advent of machine learning in materials science opens the way for exciting and ambitious simulations of large systems and long time scales with the accuracy of ab-initio calculations. Recently, several pre-trained universal machine…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the…
A reliable prediction of interatomic force constants in disordered alloys is an outstanding problem. This is due to the need for a proper treatment of multisite (atleast pair) correlation within a random environment. The situation becomes…
Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, Machine learning interatomic potentials (MLIP) can accurately reproduce first-principles…
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are…
Machine learning potentials (MLPs) are becoming powerful tools for performing accurate atomistic simulations and crystal structure optimizations. An approach to developing MLPs employs a systematic set of polynomial invariants including…
In this letter, we apply the mixed-bond spin-1 Ising model to the study of the magnetic properties of Fe-Mn alloys in the $\alpha$ phase by employing the effective field theory (EFT). Here, we suggest a new approach to the ferromagnetic…
$Ab-initio$ probabilities of phonon-assisted intervalley scattering of electrons in the conduction bands of ternary chalcopyrite compounds $ZnSiP_2$ and $ZnGeP_2$ between the central $\Gamma$ minima and the lowest lateral minima (valleys)…
We study the structural, electronic, and magnetic properties of Co$_2$ZAl compounds employing a pseudopotential electronic bandstructure method. The stability of the compounds is established through the formation and cohesive energy…
Using indium as a test case, we investigate the accuracy of the electron-phonon coupling calculated with state-of-the-art ab initio and many-body theory methods. The ab initio calculations -- where electrons are treated in the local-density…
The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…