Related papers: Magnetic bond-order potential for iron-cobalt allo…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
The magnetic properties of iron (spin and orbital magnetic moments, magnetocrystalline anisotropy energy) in various geometries and dimensionalities are investigated by using a parametrized tight-binding model in an $s$, $p$ and $d$ atomic…
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…
Field evaporation from ionic or covalently bonded materials often leads to the emission of molecular ions. The metastability of these molecular ions, particularly under the influence of the intense electrostatic field (1010 Vm-1), makes…
Hydrogen embrittlement is a prime cause of several degradation effects in metals. Since grain boundaries (GBs) act efficiently as sinks for hydrogen atoms, H is thought to segregate in these regions, affecting the local formation of…
The iron-based superconductors allow for a zoo of possible order parameters due to their orbital degrees of freedom. These order parameters are often written in an orbital basis, as this allows to distinguish their different symmetry.…
CoPt or FePt equiatomic alloys order according to the tetragonal L10 structure which favors their strong magnetic anisotropy. Conversely magnetism can influence chemical ordering. We present here {\it ab initio} calculations 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 calculations to…
We present a comprehensive study on the low-temperature orthorhombic phase of Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ based on the Korringa-Kohn-Rostoker-Green function approach. Using this bandstructure method in combination with the coherent…
The allotropes of boron continue to challenge structural elucidation and solid-state theory. Here we use machine learning combined with random structure searching (RSS) algorithms to systematically construct an interatomic potential for…
The cobalt and iron clusters CoN, FeN (20 < N < 150) measured in a cryogenic molecular beam are found to be bistable with magnetic moments per atom both {\mu}N/N 2{\mu}B in the ground states and {\mu}N */N {\mu}B in the metastable excited…
The structures and magnetic properties of the Co-Zr-B alloys near the Co5Zr composition were studied using adaptive genetic algorithm and first-principles calculations to guide further experimental effort on optimizing their magnetic…
We present a general-purpose machine learning Gaussian approximation potential (GAP) for iron that is applicable to all bulk crystal structures found experimentally under diverse thermodynamic conditions, as well as surfaces and…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
We develop an Fe-C-H interatomic potential based on the modified embedded-atom method (MEAM) formalism based on density functional theory to enable large-scale modular dynamics simulations of carbon steel and hydrogen.
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…