Interatomic potentials play a crucial role in the molecular dynamics (MD) simulation of silicon carbide (SiC). However, the ability of interatomic potentials to accurately describe certain physical properties of SiC has yet to be confirmed, particula...
Selecting an appropriate empirical interatomic potential is essential for accurately describing interatomic interactions and simulating the friction and wear of graphene. Four empirical potentials—Tersoff, REBO, AIREBO, and LCBOP—were emp...
Potentials for describing interatomic interactions in a γFe-Mn-C-N multicomponent system, modified Hadfield steel, where face-centered cubic (f.c.c.) iron is the main component, are proposed. To describe the Fe-Fe interactions in austenite, it...
Based on a molecular dynamics (MD) simulation, we investigated the nanohole propagation behaviors of single-crystal nickel (Ni) under different styles of Ni–Ni interatomic potentials. The results show that the MEAM (the modified embedded atom m...
Constructing accurate Potential Energy Surfaces (PES) is a central task in molecular modeling, as it determines the forces governing nuclear motion and enables reliable quantum dynamics simulations. While ab initio methods can provide accurate PES, t...
Classical modeling of structural phenomena occurring in InP crystal, for example plastic deformation caused by contact force, requires an interatomic interaction potential that correctly describes not only the elastic properties of indium phosphide b...
The sliding behavior of an amorphous silica sample between two rigid surfaces is in the focus of the present paper. Molecular Dynamics using a classical Tersoff’s potential and a recently developed ReaxFF potential was applied for simulating sl...
Interatomic interaction potentials are compared using a molecular dynamics modeling method to choose the simplest, but most effective, model to describe the interaction of copper nanoparticles and graphene flakes. Three potentials are considered: (1)...
We analyse the efficacy of machine learning (ML) interatomic potentials (IP) in modelling gold (Au) nanoparticles. We have explored the transferability of these ML models to larger systems and established simulation times and size thresholds necessar...
We have investigated Machine Learning Interatomic Potentials in application to the properties of gold nanoparticles through the DeePMD package, using data generated with the ab-initio VASP program. Benchmarking was carried out on Au
One of the major impediments to the computational investigation and design of complex alloys such as steel is the lack of effective and versatile interatomic potentials to perform large-scale calculations. In this study, we developed an RF-MEAM poten...
The thermal expansion coefficient (TEC) of suspended two-dimensional (2D) nanomaterials is usually negative due to their ability for large out-of-plane deflection as the temperature increases. The presence of a substrate can nonetheless restrict the...
Multi-element alloys (e.g., non-equiatomic FeMnCoCr alloys) have attracted extensive attention from researchers due to the breaking of the strengthen-ductility tradeoff relationship. Plenty of work has been conducted to investigate the ingredient-dep...
Beryllium finds widespread applications in nuclear energy, where it is required to service under extreme conditions, including high-dose and high-dose rate radiation with constant bombardments of energetic particles leading to various kinds of defect...
Interstitial diffusion is important for radiation defect evolution in zirconium alloys. This study employed molecular dynamics simulations to investigate interstitial diffusion in α-Zr and its alloys with 1.0 at.% Nb and 1.0 at.% Sn using a var...
A method is proposed for describing the dynamics of systems of interacting particles in terms of an auxiliary field, which in the static mode is equivalent to given interatomic potentials, and in the dynamic mode is a classical relativistic composite...
The nested sampling (NS) method was originally proposed by John Skilling to calculate the evidence in Bayesian inference. The method has since been utilised in various research fields, and here we focus on how NS has been adapted to sample the Potent...
In the latest ground-breaking experimental advancement (Nature (2022), 606, 507), zero-dimensional fullerenes (C60) have been covalently bonded to form single-layer two-dimensional (2D) fullerene network, namely quasi-hexagonal-phase fullerene (qHPC6...
An empirical potential under the formalism of second-moment approximation of tight-binding potential is constructed for an Al-Ni-Ti ternary system and proven reliable in reproducing the physical properties of pure elements and their various compounds...
Ab initio calculations were conducted to assist the construction of the n-body potential of the Ti-Nb-Al ternary metal system. Applying the constructed Ti-Nb-Al interatomic potential, molecular dynamics and Monte Carlo simulations were performed to p...
Based on the framework of long-range empirical formulas, the interatomic potentials were constructed for the Ni-Nb-Mo (fcc-bcc-bcc) and Ni-Zr-Mo (fcc-hcp-bcc) ternary metal systems. Applying the constructed potentials, atomistic simulations were perf...
Despite the value of molecular packing (MP) calculations in modeling the properties of organic crystals, its widespread adoption is hindered by the absence of a simple tool broadly accessible to non-specialists, and by the lack of reliability inheren...
We comprehensively study the ionic conductivity in lithium phosphides, promising materials for energy storage applications, by using a combination of first-principles computations and machine learning interatomic potentials. Using the quasiharminic a...
In the field of machine learning (ML) and data science, it is meaningful to use the advantages of ML to create reliable interatomic potentials. Deep potential molecular dynamics (DEEPMD) are one of the most useful methods to create interatomic potent...
CsPbBr3 perovskite has excellent optoelectronic properties and many important application prospects in solar cells, photodetectors, high-energy radiation detectors and other fields. For this kind of perovskite structure, to theoretically predict its...
A new second nearest-neighbor modified embedded-atom model-based PtTi binary interatomic potential was developed by improving the pure Pt unary descriptions of the pre-existing interatomic potential. Specifically, the interatomic potential was develo...
The present study focuses on the spin-dependent vibrational properties of HKUST-1, a metal–organic framework with potential applications in gas storage and separation. Employing density functional theory (DFT), we explore the consequences of sp...
A new interatomic potential for the pure tin (Sn) system is developed on the basis of the second-nearest-neighbor modified embedded-atom-method formalism. The potential parameters were optimized based on the force-matching method utilizing the densit...
We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1−xAlxN (0 ≤ x ≤ 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the mod...
The adhesion feature of graphene on metal substrates is important in graphene synthesis, transfer and applications, as well as for graphene-reinforced metal matrix composites. We investigate the adhesion energy of graphene nanosheets (GNs) on iron su...
Modelling studies of irradiation defects in
Carbon nanotubes filled with organic molecules can serve as chemical nanoreactors. Recent experimental results show that, by introducing cyclic hydrocarbon molecules inside carbon nanotubes, they can be transformed into nanoribbons or inner tubes, de...
Most machine learning algorithms operate on vectorized data with Euclidean structures because of the significant mathematical advantages offered by Hilbert space, but improved representational efficiency may offset more involved learning on non-Eucli...
Uranium-Molybdenum alloy has been a promising option in the production of metallic nuclear fuels, where the introduction of Molybdenum enhances mechanical properties, corrosion resistance, and dimensional stability of fuel components. Meanwhile, few...
An interatomic potential is constructed for the ternary Al-Mg-Zn system under a proposed modified tight-binding scheme, and it is verified to be realistic. Applying this ternary potential, atomistic simulations predict an intrinsic glass formation re...
Molecular dynamics (MD) can dynamically reveal the structural evolution and mechanical response of Zirconium (Zr) at the atomic scale under complex service conditions such as high temperature, stress, and irradiation. However, traditional empirical p...
In this work, we propose a machine learning (ML)-based technique that can learn interatomic potential parameters for various particle–particle interactions employing quantum mechanics (QM) calculations. This ML model can be used as an alternati...
It was proven that the class of stable interatomic potentials can be represented exactly as a superposition of Yukawa potentials. In this paper, an auxiliary scalar field was introduced to describe the dynamics of a system of neutral particles (atoms...
We present for the first time an approach about Bose–Einstein condensates made up of atoms with attractive interatomic interactions confined to the Pöschl–Teller hyperbolic potential. In this paper, we consider a Bose–Einstein...
W-Cu laminated composites are critical materials used to construct nuclear fusion reactors, and it is very important to obtain direct alloying between W and Cu at the W/Cu interfaces of the composites. Our previous experimental studies showed that it...
It is widely recognized that surface roughness plays an important role in ice adhesion strength, although the correlation between the two is far from understood. In this paper, two approaches, molecular dynamics (MD) simulations and machine learning...
Stanene, composed of tin atoms, is a member of 2D-Xenes, two-dimensional single element materials. The properties of the stanene can be changed and improved by applying deformation, and it is important to know the range of in-plane deformation that t...
An ability of different molecular potentials to reproduce the properties of 2D molybdenum disulphide polymorphs is examined. Structural and mechanical properties, as well as phonon dispersion of the 1H, 1T and 1T’ single-layer MoS
The microstructure of the Ti-Al binary system is an area of great interest, as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of the Ti-Al...
Management practices that optimize physiological responses of crops can be applied in agriculture to achieve higher productivity in challenging environments limited by nutrient availability. Extremely Low Frequency (ELF), a type of non-ionizing radia...
We report the results of calculations of the linear polarizability and second hyperpolarizability of the H2 molecule in the bond dissociation process. These calculations were performed for isolated molecules, as well as molecules under spatial confin...
Shape memory materials have been playing an important role in a wide range of bioengineering applications. At the same time, recent developments of graphene-based nanostructures, such as nanoribbons, have demonstrated that, due to the unique properti...
Powder X-ray diffraction measurements were carried out on various samples to characterize their thermal expansion over a wide temperature range (93–1373 K). Using an effective interatomic potential model, we present a method to empirically esti...
Two-dimensional MX (M = Ga, In; X = S, Se, Te) homo- and heterostructures are of interest in electronics and optoelectronics. Structural, electronic and optical properties of bulk and layered MX and GaX/InX heterostructures have been investigated com...
We calculate the fully retarded one-photon exchange interaction potential between electrically neutral, identical atoms, one of which is assumed to be in an excited state, by matching the scattering matrix (S matrix) element with the effective Hamilt...
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