相关论文: Development of interatomic potential appropriate f…

We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable…

The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…

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…

The NL-eEDM collaboration is building an experimental setup to search for the permanent electric dipole moment of the electron in a slow beam of cold barium fluoride molecules [Eur. Phys. J. D, 72, 197 (2018)]. Knowledge of molecular…

In this work, a many-body potential of Nb for radiation damage simulation was developed based on EAM, and most of the point defects of Nb can be predicted properly by this potential. By using the constructed potential, the…

The physics of the crossover between weak-coupling Bardeen-Cooper-Schrieffer (BCS) and strong-coupling Bose-Einstein-condensate (BEC) limits gives a unified framework of quantum bound (superfluid) states of interacting fermions. This…

Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…

To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…

The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…

Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission…

The fermionic Hubbard model (FHM)[1], despite its simple form, captures essential features of strongly correlated electron physics. Ultracold fermions in optical lattices[2, 3] provide a clean and well-controlled platform for simulating…

Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…

In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…

We performed molecular dynamics simulations to investigate the mechanical response of face-centered cubic (FCC) nickel under uniaxial compression and nanoindentation using traditional interatomic potentials, including the Embedded Atom…

Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying the electron emission characteristics and the atomic structure evolution of micro- and nano-protrusions made of pure…

We have studied the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) phases of Fe alloyed with 25 at. % of Ni at Earth's core conditions using an ab initio local density approximation + dynamical…

We use DFT to compute core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in bcc Fe. The calculations use flexible boundary…

In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of…

In recent computer simulations of a simple monatomic system interacting via the Dzugutov pair potential, freezing of the fluid into an equilibrium dodecagonal quasicrystal has been reported [M. Dzugutov, Phys. Rev. Lett. 70, 2924 (1993)].…

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…