Related papers: Magnetic bond-order potential for iron-cobalt allo…
Titanium is the base material for a number of technologically important alloys for energy conversion and structural applications. Atomic-scale studies of Ti-based metals employing first-principles methods, such as density functional theory,…
Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential for a particular material requires the optimization of the…
Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs in the BOPfox program and library. We discuss the integration…
Bond-order potentials (BOPs) are derived from the tight-binding (TB) approximation and provide a linearly-scaling computation of the energy and forces for a system of interacting atoms. While the numerical BOPs involve the numerical…
A new parameter set has been derived for FeSi using the Albe-Erhart-type bond order potential (BOP) and the PONTIFIX code for fitting the parameters on a large training set of various polymorphs. Ab initio calculations are also carried out…
Atomistic models like tight-binding (TB), bond-order potentials (BOP) and classical potentials describe the interatomic interaction in terms of mathematical functions with parameters that need to be adjusted for a particular material. The…
Molecular dynamics simulations using empirical force fields (EFFs) are crucial for gaining fundamental insights into atomic structure and long timescale dynamics of Au nanoclusters with far-reaching applications in energy and devices. This…
Among the ferromagnetic binary alloys, body centered cubic (bcc) Fe-Co is the one showing the highest magnetization. It is known experimentally that ordered Fe-Co structures show a larger magnetization than the random solid solutions with…
We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal melt-growth dynamics and fine-scale defect formation mechanisms in CdTe crystals. Previous molecular dynamics simulations of semiconductors have shown qualitatively…
We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We corroborated that dislocations in B2 FeCo exist in pairs…
We report the mechanisms of atomic ordering in Fe$_{1-x}$Pt$_{x}$ alloys using density functional theory (DFT) and machine-learning interatomic potential Monte Carlo (MLIP-MC) simulations. We clarified that the formation enthalpy of the…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin-orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L1_0 structure. A realistic Slater-Koster parametrisation for…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
We have studied the electronic and magnetic properties of Fe-Pt, Co-Pt and Ni-Pt alloy systems in ordered and disordered phases. The influence of various exchange-correlation functionals on values of equilibrium lattice parameters and…
We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions. We compare two different approaches. Moment tensor potentials (MTP) are polynomial-like functions of…