arXiv subjects

Aleksei Egorov

Publications and source records attributed to Aleksei Egorov.

5 recordsLinked to original sources

arXiv2026

A general-purpose atomic cluster expansion interatomic potential for niobium

Niobium, a body-centered cubic transition metal, poses a challenge for interatomic potentials, which struggle to capture its properties, such as phonons, high-pressure behavior, energy barriers to dislocation glide, and others. To tackle this challenge, we constructed a general-purpose atomic cluster expansion (ACE) potential for niobium. We trained our ACE on thousands of density functional theory (DFT) structures spanning a diversity of local environments. We validated it across a range of properties and compared it with existing empirical and machine learning (ML) potentials, including a novel universal ML potential. The resulting ACE balances accuracy, efficiency, and robustness, enabling large-scale exploration of niobium with near-DFT precision. Finally, our ACE held its own in a stringent test: a near-million-atom molecular dynamics simulation of fracture

cond-mat.mtrl-sci↗

arXiv2025

To crack, or not to crack: How hydrogen favors crack propagation in iron at the atomic scale

Steel is a key structural material because of its considerable strength and ductility. However, when exposed to hydrogen, it is prone to embrittlement. Mechanistic understanding of the origin of hydrogen embrittlement is hampered by the lack of reliable interatomic potentials. Here, we perform large-scale molecular dynamics simulations of crack propagation after having developed and validated an efficient yet density-functional-theory-accurate machine-learning potential for hydrogen in iron. Simulations based on our potential reveal that in the absence of H, iron is intrinsically ductile at finite temperatures with crack-tip blunting assisted by dislocation emission. By contrast, minute (part-per-million) hydrogen concentrations can switch the crack-tip behavior from ductile blunting to brittle propagation. Detailed analysis of our molecular dynamics results reveals that the combination of fast hydrogen diffusion and diminished surface energy is at the origin of embrittlement. Our results set the stage for a modified Griffith's criterion for hydrogen-induced brittle fracture, which closely captures the simulations and that can be used to assess embrittlement in iron-based alloys.

cond-mat.mtrl-sci↗

arXiv2024

Core structure of dislocations in ordered ferromagnetic FeCo

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 separated by antiphase boundaries. The equilibrium separation is about 50 A, which demands large-scale atomistic simulations - inaccessible for density functional theory but attainable with BOP. We performed atomistic simulations of these separated dislocations with BOP and predicted that they reside in degenerate core structures. Also, dislocations induce changes in the local electronic structure and magnetic moments.

cond-mat.mtrl-sci↗

arXiv2023

Magnetic bond-order potential for iron-cobalt alloys

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 iron-cobalt, an interatomic potential based on a coarse-grained description of the electronic structure. We fitted BOP parameters to magnetic and non-magnetic density-functional theory (DFT) calculations of Fe, Co, and Fe-Co bulk phases. Our BOP captures the electronic structure of magnetic and non-magnetic Fe-Co phases. It provides accurate predictions of structural stability, elastic constants, phonons, point and planar defects, and structural transformations. It also reproduces the DFT-predicted sequence of stable ordered phases peculiar to Fe-Co and the stabilization of B2 against disordered phases by magnetism. Our Fe-Co BOP is suitable for atomistic simulations with thousands and millions of atoms.

cond-mat.mtrl-sci↗

arXiv2019

ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu-Mg

The software package ESPEI has been developed for efficient evaluation of thermodynamic model parameters within the CALPHAD method. ESPEI uses a linear fitting strategy to parameterize Gibbs energy functions of single phases based on their thermochemical data and refine the model parameters using phase equilibrium data through Bayesian optimization within a Markov Chain Monte Carlo machine learning approach. In this paper, the methodologies employed in ESPEI are discussed in detail and demonstrated for the Cu-Mg system down to 0 K using unary descriptions based on segmented regression. The model parameter uncertainties are quantified and propagated to the Gibbs energy functions.

cond-mat.mtrl-sci↗