Related papers: Vibrational Dynamics within the Embedded-Atom-Meth…
We develop a general methodology for numerical computations of electromagnetic (EM) fields and forces in matter, based on solving the macroscopic Maxwell's equations in real space and adopting the Maxwell Stress Tensor formalism. Our…
Structural, elastic and thermal properties of cementite (Fe$_3$C) were studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single element potentials were used to…
Embedded random matrix ensembles are generic models for describing statistical properties of finite isolated interacting quantum many-particle systems. For the simplest spinless systems, with say $m$ particles in $N$ single particle states…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
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.
Quantised sound waves -- phonons -- govern the elastic response of crystalline materials, and also play an integral part in determining their thermodynamic properties and electrical response (e.g., by binding electrons into superconducting…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
We define a new dynamical variable, the relative existence e, in terms of space and time. Taking it as a generalized positional coordinate, we show that for conservative systems the canonically conjugated momentum is identified as the…
In full-scale forced vibration tests, the demand often arises to capture high-spatial-resolution mode shapes with limited number of sensors and shakers. Multi-setup experimental modal analysis (EMA) addresses this challenge by roving…
Simulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a new degree of freedom that can effectively tune DFT results…
A controversy exists among literature reports of constraints on elastic constants. In particular, it has been reported that embedded atom method (EAM) potentials generally impose three constraints on elastic constants of crystals that are…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
Stress or strain analysis for each atom around structural defects in a crystal is difficult. We propose a new analytical approach based on the eminent Embedding Atom Method(EAM) potential. We observe that the ratio $R$ between the repulsive…
The structure, vibrational dynamics and thermodynamics of a chiral surface, Cu(532), has been calculated using a local approach and the harmonic approximation, with interatomic potentials based on the embedded atom method. The relaxation of…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
Nucleon electromagnetic form factors are studied in the cloudy bag model (CBM) with center-of-mass and recoil corrections. This is the first presentation of a full set of nucleon form factors using the CBM. The center of mass motion is…
This work provides an efficient virtual element scheme for the modeling of nonlinear elastodynamics undergoing large deformations. The virtual element method (VEM) has been applied to various engineering problems such as elasto-plasticity,…
In this work we modify the wave-corpuscle mechanics for elementary charges introduced by us recently. This modification is designed to better describe electromagnetic (EM) phenomena at atomic scales. It includes a modification of the…
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…
Multidimensional spectroscopy unveils the interplay of nuclear and electronic dynamics, which characterizes the ultrafast dynamics of various molecular and solid-state systems. In a class of models widely used for the simulation of such…