Higher surface energy of free nanoparticles

We present an accurate online method for the study of size-dependent evaporation of free nanoparticles allowing us to detect a size change of 0.1 nm. This method is applied to Ag nanoparticles. The linear relation between the onset temperature of evaporation and the inverse of the particle size verifies the Kelvin effect and predicts a surface energy of 7.2 J/m(2) for free Ag nanoparticles. The surface energy of nanoparticles is significantly higher as compared to that of the bulk and is essential for processes such as melting, coalescence, evaporation, growth, etc., of nanoparticles.     

Surface free energy of polypropylene and polycarbonate solidifying at different solid surfaces

Advancing and receding contact angles of water, formamide, glycerol and diiodomethane were measured on polypropylene (PP) and polycarbonate (PC) sample surfaces which solidified at Teflon, glass or stainless steel as matrix surfaces. Then from the contact angle hystereses (CAH) the apparent free energies of the surfaces were evaluated. The original PP surface is practically nonpolar, possessing small electron donor interaction (), as determined from the advancing contact angles of these liquids. It may result from impurities of the polymerization process. However, it increases up to 8-10 mJ/m² for PP surfaces contacted with the solids. The PC surfaces both original and modified show practically the same . No electron acceptor interaction is found on the surfaces.The of modified PP and PC surfaces depend on the kind of probe liquid and contacted solid surface. The modified PP values determined from CAH of polar liquids are greater than that of original surface and they increase in the sequence: Teflon, glass, stainless steel surface, at which they solidified. No clear dependence is observed between and dielectric constant or dipole moment of the polar probe liquids. The changes in of the polymer surfaces are due to the polymer nature and changes in its surface structure caused by the structure and force field of the contacting solid. It has been confirmed by AFM images.     

Surface free energy of a finite system without interfaces at low temperatures

We derive the specific surface free energy for a rather general system at low temperatures that can be rewritten as a gas of non-interacting contours (polymers). To this end, we use a standard cluster expansion series for the system?s partition function. A specific regime of ‘weak’ boundary conditions is assumed to ensure that no interfaces or large droplets occur in the system. We illustrate the general results, using a simple lattice–gas model.     

Surface free energy of ultra-high molecular weight polyethylene modified by electron and gamma irradiation

Surface free energy of biocompatible polymers is important factor which affects the surface properties such as wetting, adhesion and biocompatibility. In the present work, the change in the surface free energy of ultra-high molecular weight polyethylene (UHMWPE) samples, which is produced by electron beam and gamma ray irradiation were, investigated. Mechanism of the changes in surface free energy induced by irradiations of doses ranging from 25 to 500 kGy was studied. FTIR technique was applied for sample analysis. Contact angle measurements showed that wettability and surface free energy of samples have increased with increasing the irradiation dose, where the values of droplet contact angle of the samples decrease gradually with increasing the radiation dose. The increase in the wettability and surface free energy of the irradiated samples are attributed to formation of hydrophilic groups on the polymer surface by the oxidation, which apparently occurs by exposure of irradiated samples to the air.     

Electronic structure of platinum at ultrahigh pressure

Abstract

Platinum is studied, theoretically, under very high compression. The calculated equation of state is found to agree well with the recent experimental data. At V/V₀ = 0.4, where V₀ is the experimental equilibrium volume, we find a transition from the face centered cubic structure (fcc), found at ambient pressure, to the body centered cubic structure (bcc). The calculated transition pressure is 26 Mbar. The stabilization of the bcc structure is explained by the eigen value sum.     

Surface free energy of laser-produced bond percolators

Pulsed laser irradiation of thin metallic films on non-wetted substrates creates two-dimensional bond percolator structures. We show that these can be understood as frozen minimum free energy configurations. The spacing between nodes is found to depend linearly on the initial film thickness, as verified experimentally for the case of a Ti film on sapphire.     

Surface free energy anisotropy measurement of indium

The equilibrium shape of In crystallites shows {111}, {001}; and {100} plane faces. The facets are connected by curved surfaces with smooth edges. The Wulff construction allows the surface free energy anisotropy to be measured in the main zones of the crystal, i.e. 〈001〉, 〈100〉, 〈110〉 and 〈011〉. The higher surface free energy is found in the 〈011〉 direction. Within the accuracy of the measurements the {001} and {100} faces show the same energy.     

First-principles lattice dynamical study of ScAs and ScSb at zero and high pressure

A first-principles pseudopotential method is used to investigate the structural and elastic properties of ScAs and ScSb in their ambient B1(NaCl) and in high pressure B2 (CsCl) phases and phonon structures at zero and close to phase transition pressure. The calculated lattice constants, static bulk modulus, first order pressure derivative of the bulk modulus and the elastic constants are reported in B1 and B2 structures and compared with available experimental and other theoretical results. The phonon properties of these two compounds are compared among themselves which reveal that these compounds are predominantly metallic, due to degeneracy of optical frequencies at the zone centre. At high pressure, near the B1 to B2 transition, the LA mode at X-point softens leading to structural instability.     

Surface energy of electron-hole liquid in germanium at zero and finite〈111〉 uniaxial stress

In the framework of density-functional formalism we show that in a calculation of surface energy of electron-hole liquid (EHL) in germanium the inclusion of first gradient correction to exchange-correlation energy has a significant quantitative effect. The surface energy of EHL in Ge under very large 〈111〉 stress is found to be a factor of sixteen smaller than the value in Ge at zero stress.     

A molecular dynamical study of the equation of state of solids at high temperature and pressure

The molecular dynamics method of computer simulation was used to study the pressure and energy as a function of volume and temperature for f.c.c. neon with 6–12 Lennard-Jones interatomic forces and for b.c.c. iron with Morse interatomic forces. A self-consistent cell model was used to derive analytical formulae which describe the results of the computer experiments. A method for correcting the inherently classical results of the molecular dynamics calculations for the effect of quantum statistics is proposed. The results of the calculations are compared with experimental data and with various approximate methods for calculating the Grüneisen constant.     

自由能方法与零压下Al的熔化温度

利用自由能方法的分子动力学模拟,计算了零压下Al的熔化温度.在计算液相自由能的过程中,采用勒纳-琼斯(LJ)液体作为参考系统,同时将计算结果与Mei和Davenport等人的计算结果进行了比较,计算结果表明：1)选用LJ参考系统使液相自由能的计算时间节省一半,并且不影响熔化温度的计算结果;2)采用不同的埋入原子势(EAM)的分子动力学模拟计算得到的熔化温度与实验值都存在偏差,而就金属Al而言,采用Cai等人的EAM势的熔化温度的计算结果比Mei和Davenport及Morris等人采用的势模型的结果略有改 关键词： 熔化温度 自由能方法 分子动力学模拟     

自由能方法与零压下Al的熔化温度

利用自由能方法的分子动力学模拟，计算了零压下Al的熔化温度.在计算液相自由能的过程中，采用勒纳-琼斯(LJ)液体作为参考系统，同时将计算结果与Mei和Davenport等人的计算结果进行了比较，计算结果表明：1)选用LJ参考系统使液相自由能的计算时间节省一半，并且不影响熔化温度的计算结果；2)采用不同的埋入原子势(EAM)的分子动力学模拟计算得到的熔化温度与实验值都存在偏差，而就金属Al而言，采用Cai等人的EAM势的熔化温度的计算结果比Mei和Davenport及Morris等人采用的势模型的结果略有改     

Surface effect on the coalescence of Pt clusters: A molecular dynamics study

We have performed molecular dynamics simulations for Pt_N + Pt_N → Pt_2N (N = 147, 324, 500,792), to investigate the effect of size and substrate on coalescence temperature. Our simulations show that platinum nanoclusters coalesce at the temperatures lower than the cluster melting point. The difference between coalescence and melting temperatures decreases with the increase in cluster size and presence of substrate. These thermal behaviors affect catalytical properties of nanoclusters and the substrate, as an environment, has major effect on activity of metal nanoclusters.     

Surface energy and pressure of diamond and silicon nanocrystals

Based on the pair potential of interatomic interaction, we study the dependence of various properties of diamond and silicon nanocrystals with a free surface on size, surface shape, and temperature. A model nanocrystal has the form of a parallelepiped faceted by {100} planes with a square base. The number of atoms N in the nanocrystals is varied from 5 to infinity. The Debye temperature, Gruneisen parameter, specific surface energy, isochoric derivative of specific surface energy with respect to temperature, and surface pressure are calculated as a function of the size and shape of diamond and silicon nanocrystals at temperatures ranging from 20 K to the melting point. The surface pressure P _sf(N) ∼ N ^−1/3 is much lower than the pressure calculated by the Laplace formula for similar nanocrystals for given values of density, temperature, and number of atoms. As the temperature increases from 20 K to the melting point, the isotherm P _sf(N) lowers and changes the shape of the dependence on N; at high temperatures, it goes to the region of extension of small nanocrystals of diamond and silicon.     

Surface influence on the behavior of stabilized zirconia nanoparticles under pressure

The surface state of partially stabilized zirconia with nanoparticles of sizes 10–30 nm after temperature and pressure treatments was investigated by Fourier transform infrared spectroscopy, X-ray diffraction and small-angle X-ray scattering. It is shown that the synthesized nanoparticles are surface fractals and the fractal dimensions non-monotonically change with nanoparticles size change. The martensite tetragonal-to-monoclinic transition of the partially stabilized zirconia nanoparticles under hydrostatic pressure (100–1000 MPa) was investigated. It was shown that the character of the martensite transition in nanoparticles’ system depends on the pressure values. Three ranges of pressures were revealed. It was shown that the stability of martensite tetragonal–monoclinic transition decreases with the increase in size of the nanoparticles only for the pressures range of 300–500 MPa. Below 200 MPa, the character of the martensite transition is extreme and has a maximum for the particle size of 17 nm. In pressure range of 600–1000 MPa, the degree of martensite transition is dependent on the fractal dimension of the surface.     

The Ising spin glass in finite dimensions: A perturbative study of the free energy

Replica field theory is used to study the n  -dependent free energy of the Ising spin glass in a first order perturbative treatment. Large sample-to-sample deviations of the free energy from its quenched average prove to be Gaussian, independently of the special structure of the order parameter. The free energy difference between the replica symmetric and (infinite level) replica symmetry broken phases is studied in details: the line n(T)$n(T)$ where it is zero coincides with the Almeida–Thouless line for d>8$d>8$. The dimensional domain 6<d<8$6<d<8$ is more complicated, and several scenarios are possible.     

High resolution study of magnetic ordering at absolute zero

High resolution pressure measurements in the zero-temperature limit provide a unique opportunity to study the behavior of strongly interacting, itinerant electrons with coupled spin and charge degrees of freedom. Approaching the precision that has become the hallmark of experiments on classical critical phenomena, we characterize the quantum critical behavior of the model, elemental antiferromagnet chromium, lightly doped with vanadium. We resolve the sharp doubling of the Hall coefficient at the quantum critical point and trace the dominating effects of quantum fluctuations up to surprisingly high temperatures.