Numerical Molecular Dynamics Simulation of the Fracture of a Ti–Al Intermetallic Nanocrystal

Doklady Physics - The results of numerical molecular dynamics simulation of the synthesis and fracture of a Ti–Al intermetallic nanocrystal under uniaxial tension are reported. It is shown...     

Molecular Dynamics Simulation of Elongation of Copper–Platinum Nanocontacts

Journal of Experimental and Theoretical Physics - The formation of nanocontacts consisting of copper (Cu) and platinum (Pt) atoms at various temperatures (0–300 K), relative concentrations of...     

Molecular Dynamics Simulation of Glass Transition of the Supercooled Zr–Nb Melt

Journal of Experimental and Theoretical Physics - The glass transition of the supercooled Zr–Nb melt has been investigated by molecular dynamics simulation. The dependence of the critical...     

Molecular Dynamics Study of the Formation of Solid Al–C Nanocomposites

Migration of graphene fragments along the aluminum matrix in the solid phase was studied by molecular dynamics. The structure of the Al–C nanocomposite grain was studied by statistical geometry. The distributions of the topological and metric characteristics of truncated polyhedra were calculated for the Al subsystem; the distributions for the polyhedra constructed at the centers of mass of the hypothetical geometrical neighbors were calculated for the carbon subsystem. The graphene fragments are concentrated at the structural grain boundaries. The nanocomposite grains are preferably separated by single-layer graphene rather than by the two-layer graphene membrane.     

Molecular dynamics simulations of the melting of Al–Ni nanowires

Molecular dynamics (MD) simulations were performed to investigate the influence of nickel (Ni) composition and nanowire thickness on the thermal properties of Al-x%Ni (at%) nanowires using the embedded atom model (EAM) potential. The melting of the nanowire was characterised by studying the temperature dependence of the cohesive energy and mean square displacement. The effect of the nanowire thickness on the cohesive energy, melting temperature, heat capacity as well as latent heat was studied in canonical ensemble. Moreover, the crystal stability of Al, Al-20%Ni, Al-40%Ni, Al-60%Ni, Al-80%Ni, Al₃Ni, Ni₃Al and Ni nanowires was studied at different temperatures using mean square displacement and cohesive energy.     

Molecular Dynamics Simulation of the Structure I Empty Gas Hydrate

The 368 water molecule structure I empty gas hydrates with three possible hydrogen orientations are calculated using TIP4P potential molecular dynamical simulations.The thermodynamic properties and hydrogen bonding are compared with ice Ih.The density of states is analysed based on experimental measurements.The empty gas hydrate at low temperature is stable without gas molecules encaged.     

Molecular Dynamics Simulation of Cage Effect in the Glass Transition of Argon

The glass transition process of argon is studied by molecular dynamics simulations with Lennard-Jones potential. The cage effect appears at about 24K. The Lindemann length of argon is found to be 0.55A. Two relaxation processes are clearly observed near the glass transition temperature, which is in agreement with the mode-coupling theory.     

Structure and Phase Composition of Heat-Resistant Ni–Al–Co Alloy After Annealing and Creep

Russian Physics Journal - The paper presents research into the structure and phase composition of Ni–Al–Co alloy modified by rhenium (~3 аt.%) alloying. Observations are carried...     

One-Dimensional Steady Transport by Molecular Dynamics Simulation：Non-Boltzmann Position Distribution and Non-Arrhenius Dynamical Behavior

A non-equilibrium steady state can be characterized by a nonzero but stationary flux driven by a static external force. Under a weak external force, the drift velocity is difficult to detect because the drift motion is feeble and submerged in the intense thermal diffusion. In this article, we employ an accurate method in molecular dynamics simulation to determine the drift velocity of a particle driven by a weak external force in a one-dimensional periodic potential. With the calculated drift velocity, we found that the mobility and diffusion of the particle obey the Einstein relation, whereas their temperature dependences deviate from the Arrhenius law. A microscopic hopping mechanism was proposed to explain the non-Arrhenius behavior. Moreover, the position distribution of the particle in the potential well was found to deviate from the Boltzmann equation in a non-equilibrium steady state. The non-Boltzmann behavior may be attributed to the thermostat which introduces an effective "viscous" drag opposite to the drift direction of the particle.     

Simulation of displacement cascades in Ni–Al ordered alloys

Abstract

Molecular dynamics was used to investigate defect production induced by displacement cascades in ordered intermetallic alloys NiAl and Ni₃Al. The composite potentials obtained from the embedded atom potentials (EAM) and the universal function of Biersack and Ziegler were used. The number of point defects and their final structure produced by displacement cascades were investigated and compared with the standard NRT prediction. Crystalline structure, atomic mixing and chemical disordering were also studied during the evolution of the cascades, by measuring their characteristic parameters in the cells of the subdivided crystal.     

Structural and Dynamic Properties of Amorphous Silicon： Tight-Binding Molecular Dynamics Simulation

The tight-binding molecular dynamics simulation has been performed to study structural and dynamical properties of amorphous silicon. It is found that the radial distribution function and static structure factor are in good agreement with the experimental measurements. The bond order parameters Q1 are sensitive to the structure change at different quenching rates. For the dynamical properties, we have calculated the vibration and electronic density of states. The simulation results show that the transverse acoustic is in good agreement with the experimental data, and the high frequency transverse optical (TO) peak shifts to the right of the experimental TO peak.     

Molecular Dynamics Simulation of Water Confined in Carbon Nanotubes

Molecular dynamics simulations are performed for water confined in carbon nanotubes with various diameters （11.0-13.8 A ）. The simulations under an isobaric pressure （one atmosphere） by lowering temperatures from 300 K to 190K are carried out. Water molecules within variously sized tubes tend to transform from disorder to order with different configurations （four-water-molecule ring, six-water-molecule ring and seven-water-molecule ring） at phase transition temperatures, which may be lowered by the increasing tube radius. It is also found that the configurations of water in （10, 10） tube are not unique （seven-molecule ring and seven-molecule ring plus water chain）.     

Simulation of Ab Initio Molecular Dynamics of Shock Wave on Copper

The relation between particle velocity Up, up to 4 km/s, and shock wave velocity Us in copper has been simulated with ab initio molecular dynamics. The simulated relationship without considering the correction of zero-point and finite temperature effects is Us = 4.23 1.53Up. After considering the correction the relation becomes Us = 4.08 1.53Up, which is consistent with the experimental result.     

The Interaction of Polyphenol Flavonoids with β-lactoglobulin: Molecular Docking and Molecular Dynamics Simulation Studies

The interaction of quercetin, quercitrin, and rutin, as natural polyphenolic compounds, with β-lactoglobulin (BLG) using molecular docking and molecular dynamics simulation methods was examined. Molecular docking studies showed that quercetin and quercitrin were bounded to the internal cavity of protein, while rutin was bounded to the entrance of the cavity because of its large structural volume. It was found that there were one-, three-, and four-hydrogen bond interactions between BLG and quercetin, quercitrin, and rutin respectively. This showed that with an increase in the number of OH groups in the flavonoid structure, there was an increase in the number of hydrogen bond interactions. The binding constants for the binding of quercetin, quercitrin, and rutin to BLG were 1.2 × 10⁶, 1.9 × 10⁶, and 7.4 × 10⁴ M^?1 respectively. The results of molecular dynamics simulation showed that the root mean square deviation (RMSD) of non-liganded BLG and BLG–ligand complexes reached equilibration after 3500 ps. The study of the radius of gyration revealed that BLG and BLG–ligand complexes were stabilized around 2500 ps, and unlike the two other complexes, there was no conformational change for BLG–quercetin. Finally, analyzing the RMS fluctuations suggested that the structure of the ligand binding site remained approximately rigid during simulation.     

Molecular Dynamics Simulation of Myoglobin Collision with Low Energy Ions

Collisions of a low energy heavy ion with a myoglobin in water are simulated by molecular dynamics model. The increase of total energy is very small. The mean squared fluctuation decreases at 300 K and increases at 250K. This is an important novel cooling effect that protects the protein from ion damage. The possible collision side effect is the change of tertiary structure that blocks the normal functions of the myoglobin.     

Effect of HfO2 Nanoparticles on the Shape and Parameters of Pseudoelastic Stress–Strain Curves of Cu–Al–Ni Alloy Single Crystals

Technical Physics - The effect of hafnium dioxide (HfO2) disperse nanoparticles on the shape and parameters of stress–strain curves for the compression of Cu–13.5 wt %Al–4.0 wt...     

Parallel Molecular Dynamics Simulations of Ejection from the Metal Cu and Al Under Shock Loading

Large-scale non-equilibrium molecular dynamics simulations are used to investigate the ejection of the metal under a shock loading. The present work focus on the dynamic process of ejection from the metal Cu and Al surface groove under shock loading, using parallel MD implementation and the Morse potential. The ejected mass coefficient and the size distribution of ejected particles （cluster for atoms） are investigated with changes of the half-angle or the depth of groove and shock strength.     

Simulation of Helium Behaviour in Titanium Crystals Using Molecular Dynamics

The behaviour of helium in Ti crystals at 300 K has been investigated by means of the molecular dynamics. The study is focused on the influences of He-Ti interaction on the aggregation of helium atoms in the substrate. When a Born-Mayer potential is used to describe the He-Ti interaction, the He atoms are unable to cluster with each other due to the weak bridge barrier that cannot trap the helium atoms, Whereas using a He-Ti potential that is constructed by fitting the ab initio pairwise He-Ti potential, the clustering of He atoms can be observed. The results indicate that suitable He-Ti potential plays an important role in the formation of He clusters in metals. Moreover, it is noted that the shape of the formed He cluster is irregular, and the produced defect prefers to congregating on one side of the He cluster rather than spreading symmetrically around it.     

Kinetics of Early Decomposition Stages in Diluted bcc Fe–Сu–Ni–Al Alloy: MC+MD Simulation

Physics of the Solid State - A combined approach including the Monte Carlo and molecular-dynamics simulation, decomposition kinetics and segregation formation in the multicomponent low-alloy...