Molecular-dynamics investigation of the simple droplet critical wetting behavior at a stripe pillar edge defect

The microscopic stripe pillar is one of the most frequently adopted building blocks for hydrophobic substrates. However, at high temperatures the particles on the droplet surface readily evaporate and re-condense on the pillar sidewall,which makes the droplet highly unstable and undermines the overall hydrophobic performance of the pillar. In this work,molecular dynamics(MD) simulation of the simple liquid at a single stripe pillar edge defect is performed to characterize the droplet's critical wetting properties considering the evaporation–condensation effect. From the simulation results, the droplets slide down from the edge defect with a volume smaller than the critical value, which is attributed to the existence of the wetting layer on the stripe pillar sidewall. Besides, the analytical study of the pillar sidewall and wetting layer potential field distribution manifests the relation between the simulation parameters and the degree of the droplet pre-wetting, which agrees well with the MD simulation results.

First Principles Study on NaxLi1-xFePO4 As Cathode Material for Rechargeable Lithium Batteries

The electronic structure and ionic dynamic properties of pure and Na doped （Li site） LiFePO4 have been investigated by first-principles calculations. The band gap of the Na doped material is much narrow than that of the undoped one, indicating of better electronic conductive properties. First-principles based molecular dynamic simulations have been performed to examine the migration energy barriers for the Li ion diffusion. The results shown that the energy barriers for Li diffusion decreased a little along the one-dimensional diffusion pathway, indicating that the ionic conductive property is also improved, as compared with the high valance doping （such as CF） cases.

First-Principles Study of Orthorhombic Perovskites MgSiO3 up to 120 GPa and Its Geophysical Implications

High-pressure behaviour of orthorhombic MgSiO3 perovskite crystal is simulated by using the density functional theory and plane-wave pseudopotentials approach up to 120 GPa pressure at zero temperature. The lattice constants and mass density of the MgSiO3 crystal as functions of pressure are computed, and the corresponding bulk modulus and bulk velocity are evaluated. Our theoretical results agree well with the high-pressure experimental data. A thermodynamic method is introduced to correct the temperature effect on the O-K first-principles results of bulk wave velocity, bulk modulus and mass density in lower mantle PIT range. Taking into account the temperature corrections, the corrected mass density, bulk modulus and bulk wave velocity of MgSiO3-perovskite are estimated from the first-principles results to be 2%, 4%, and 1% lower than the preliminary reference Earth model （PREM） profile, respectively, supporting the possibility of a pure perovskite lower mantle model.

Step Structure in Cold-Rolled Deformed Nanocrystalline Nickel

The microstructure characteristic of the cold-rolled deformed nanocrystalline nickel metal is studied by transmission electron microscopy. The results show that there are step structures nearby the grain boundary （CB）, and the contrast of stress field in front of the step corresponds to the step in the shape. It is indicated that the interaction between twins and dislocations is not a necessary condition to realizing the deformation. In the later stage of the deformation when the grain size becomes about lOOnm, the deformation can depend upon the moving of the boundary of the stack faults （SFs） which result from the partial dislocations emitted from CBs. However, when the size of SFs grows up, the local internal stress which is in front of the step gradually becomes higher. When this stress reaches a critical value which stops the gliding of the partial dislocations, the SFs will stop to grow up and leave a step structure behind.

Length Dependence of Thermal Conductivity of Single-Walled Carbon Nanotubes

Dependence of the thermal conductivity on the length of two armchair single-walled carbon nanotubes （SWNTs） is studied by the nonequilibrium molecular dynamics （MD） method with Brenner Ⅱ potential. The thermal conductivities are calculated for （5, 5） and （7, 7） SWNTs with lengths ranging from 22 to 155nm. The results show that the thermal conductivity of SWNTs is sensitive to the length and it does not converge to a finite value when the tube length increases up to 155nm, however it obeys a power law relation.

Investigation of a Microcalorimeter for Thin-Film Heat Capacity Measurement

A microcalorimeter is studied for testing heat capacity of thin films. The microcalorimeter is a suspended membrane supported by six microbridges, which is fabricated by the front-side surface micromachining. Compared to the bulk micro-machined one, the microcalorimeter has excellent mechanical strength and precisely controlled pattern size as well as good thermal characteristics that are essential to a microcalorimeter. The heating rate of the microcalorimeter is up to 2 × 10^5Kis with 4.5mW heating power in vacuum, and the heat capacity of the corresponding empty microcalorimeter is about 23.4nJ/K at 30OK. By a pulse calorimetry, the heat capacity of A1 thin films with thickness of 40-1150nm are measured in the temperature range from 300K to 420K in vacuum. The mass of each sample is evaluated and the specific heat capacity is calculated. The results show that specific heat capacity of the 1150-nm A1 film agrees well with the data of bulk A1 reported in the literature. For the thinner films, enhanced heat capacity is observed.

Deformation Twinning in Nanocrystalline Ni during Cryogenic Rolling

Deformation twinning is evidenced by transmission electron microscopy examinations in electrodeposited nanocrystalline （nc） Ni with mean grain size 25nm upon cryogenic rolling. Two twinning mechanisms are confirmed to operate in nc grains, i.e. heterogeneous formation via emission of partial dislocations from the grain boundary and homogeneous nucleation through dynamic overlapping of stacking faults, with the former being determined as the most proficient. Deformation twinning in nc Ni may be well interpreted in terms of molecular dynamics simulation based on generalized planar fault energy curves.

Water and Ion Permeation through Electrically Charged Nanopore

The behaviour of water and small solutes in confined geometries is important to a variety of chemical and nanofluidic applications. Here we investigate the permeation and distribution of water and ions in electrically charged carbon cylindrical nanopore during the osmotic process using molecular dynamics simulations. In the simulations, charges are distributed uniformly on the pores with diameter of 0.9 nm. For nanopores with no charge or a low charge, ions are difficult to enter. With the increasing of charge densities on the pores, ions will appear inside the nanopores because of the large electronic forces between the ions and the charged pores. Different ion entries induce varying effects on osmotic water flow. Our simulations reveal that the osmotic water can flow through the negatively charged pore occupied by K^＋ ions, while water flux through the positively charged pores will be disrupted by Cl^- ions inside the pores. This may be explained by the different radial distributions of K^＋ ions and Cl^- ions inside the charged nanopores.

First-Principles Calculations for Structures and Melting Temperature of Si6 Clusters

We investigate the structures and the melting temperature of the Si6 cluster by using the first-principles pseudopotential method in real space and Langevin molecular dynamics. It is shown that the ground structure of the Si6 cluster is a square bipyramid, and the corresponding melting temperature is about 1923 K. In the heating procedure, the structures of the Si6 cluster change from high symmetry structures containing 5-8 bonds, via prolate structures containing 3-4 bonds, to oblate structures containing 1-2 bonds.

Melting Transition of Small Aluminium Clusters Al11-20

Heat capacities of small aluminium clusters A111-20 are investigated using MD simulation with empirical many- body Gupta potential. The heat capacities of some clusters A111, A112, A113 and A119 show well-defined peaks while the heat capacities of Alls-ls indicate a gradual melting transition. The spectra of isomers obtained by quenches along the MD trajectory give good interpretation for those results.

A Theoretical Study of Clusters： Realizing Differences between the Second-Row and the Third-Row Elements

Based on the characteristics of valence bonds and the first-principle molecular dynamics simulation we present an optimum valence bond scheme to study properties of important critical clusters with limited computational effort. The differences between the second-row and the third-row elements belonging to the same families can be understood by examining electronic structures and geometric structures even for small size clusters.

Diffusion of an Extra Ga Atom in GaAs（001）（2×4） Rich-As Surface

The potential energy surface for the migration of an extra Ga atom on the GaAs（001） β2（2×4） surfuce was mapped out by performing calculations at the level of analytical bond-order potential. Based on this calculations, we found some lower-energy sites for the adsorption of an extra Ga atom in the surface, which were in agreement with the experimental data. Moreover, many possible pathways for an extra Ga atom diffusing in this surface were revealed. According to the relative energies of the possible pathways, the individual Ga adatoms preferably keep their diffusion in two pathways parallel to the As dimers. This result can be understood using the strain caused by the diffusing Ga atom in the pathways. In addition, the simulated kinetic processes of the extra Ga atom diffusing in different pathways at finite temperatures support the prediction from our calculated potential energy surface.

Effect of Vibration on Water Transport through Carbon Nanotubes

We study the response of water permeation properties through a carbon nanotube on the time-dependent mechanical signals. It is found that there is a critical frequency of vibrating fc （about 1333 GHz） which plays a significant role in the water permeation properties. The total water flow, the net flux, the number of hydrogen bonds and the dipole flipping frequency of the single-file water chain inside the nanotube are almost unchanged for the frequency of vibrating f 〈 fc. Simulation results show that the nanotube can be effectively resistant to the mechanical noise. Such excellent effect of noise screening is attributed to the exceptional property of water molecules connected by strong hydrogen bonds with each other and forming a one-dimensional water chain inside the nanotube. Our findings are important for the understanding of why biological systems can achieve accurate information transfer in an environment full of fluctuations.

Determining the structural phase transition point from the temperature of ^(40)Ca^+ Coulomb crystal

We observed the linear-to-zigzag structural phase transition of a ^40Ca^＋ crystal in a homemade linear Paul trap. The values of the total temperature of the ion crystals during the phase transition are derived using the molecular-dynamics（MD） simulation method. A series of simulations revealed that the ratio of the radial to axial secular frequencies has a dependence on the total temperature that obeys different functional forms for linear and zigzag structures, and the transition point occurs where these functions intersect; thus, the critical value of the ratio of secular frequencies that drives the structure phase transition can be derived.

First-Principles Calculations for Thermodynamic Properties of Perovskite-Type Superconductor MgCNi3

The ground state properties and equation of state of the non-oxide perovstdte-type superconductor MgCNi3 are investigated by first-principles calculations based on the plane-wave basis set with the local density approximation （LDA） as well as the generalized gradient approximation （GGA） for exchange and correlation, which agree well with both theoretical calculations and experiments. Some thermodynamic properties including the heat capacity, the thermal expansion coefficient and the Griineisen parameter for perovskite structure MgCNi3 are obtained. The dependences of these thermodynamic properties on pressure and temperature are given for the first time.

High pressure effect on structural transition of Fe cluster during rapid quenching processes

Molecular dynamics simulations of 21,952 atoms have been performed to study local structure evolution and glass formation in iron melts rapidly cooled under high pressures.In the quenching processes,structural transition details have been analyzed by using the radial distribution function g(r) and bond pair analysis technique.It is shown that high pressure strengthens the order degree of the glass system and favors the glass formation.That means with the increase of pressures,a more compacted local structure with more ideal icosahedra can be obtained.The calculations of free volume of the system indicate that the decrease of the number of the defected ideal icosahedra under high pressure contributes to the glass formation of Fe.

Metallic Glass Formation by Ion Mixing and Calculation of Glass-Forming-Ability from Inter-Atomic Potential in the Binary Metal Systems

In this article, a brief summary of the up-to-date progress of metallic glass formation by ion mixing of metallic multilayers in the binary metal systems is first presented. Secondly, thermodynamic modeling of metallic glass formation is developed with special consideration of the interfacial free energy of the multilayers. Thirdly, results of molecular dynamics simulations for some representative systems are presented to show the calculation of the glass-forming ability directly from the inter-atomic potential of the binary metal systems.

Computational Study of Interstitial Hydrogen Atoms in Nano-Diamond Grains Embedded in an Amorphous Carbon Shell

The properties of hydrogen atoms in a nano-diamond grain surrounded by an amorphous carbon shell are studied with Tight Binding computer simulations.Our samples model nano-diamond grains,of a few nanometers in size,that nucleate within an amorphous carbon matrix,as observed in deposition from a hydrocarbon rich plasma.The calculations show that the average hydrogen interstitial formation energy in the amorphous region is lower than in the nano-diamond core,therefore hydrogen interstitial sites in the in the amorphous region are more stable than in the nano-diamond core.This formation energy difference is the driving force for the diffusion of hydrogen atoms from nano-diamond grains into amorphous carbon regions.An energy well was observed on the amorphous side of the nano-diamond amorphous carbon interface:hydrogen atoms are expected to be trapped here.This scenario agrees with experimental results which show that hydrogen retention of diamond films increases with decreasing grain size,and suggest that hydrogen is bonded and trapped in nano-diamond grain boundaries and on internal grain surfaces.