Molecular dynamics simulation of the plastic behavior anisotropy of shock-compressed monocrystal nickel

Molecular dynamics simulations were used to study the plastic behavior of monocrystalline nickel under shock compression along the [100] and [110] orientations. The shock Hugoniot relation, local stress curve, and process of microstructure development were determined. Results showed the apparent anisotropic behavior of monocrystalline nickel under shock compression. The separation of elastic and plastic waves was also obvious. Plastic deformation was more severely altered along the [110] direction than the [100] direction. The main microstructure phase transformed from face-centered cubic to body-centered cubic and generated a large-scale and low-density stacking fault along the family of { 111 } crystal planes under shock compression along the [100] direction. By contrast, the main mechanism of plastic deformation in the [110] direction was the nucleation of the hexagonal, close-packed phase, which generated a high density of stacking faults along the [110] and[1?10] directions.     

Phonon thermal transport in InAs nanowires with different size and growth directions

We investigate the phonon thermal transport properties in InAs nanowires with different size and growth directions by using nonequilibrium molecular dynamics methods. The results show a remarkable anisotropy for the thermal conductivity in InAs nanowire. It is found that the thermal conductivity along [110] growth direction is about three times larger than that along [100] or [111] direction. With the increase of temperature, the thermal conductivity along [110] direction decreases significantly. However, the thermal conductivity along other two directions is not sensitive to temperature. Moreover, we find a crossover from ballistic to ballistic-diffusive thermal transport for a certain length of InAs nanowire. A brief physical analysis of these results is given. It is suggested that the anisotropy of thermal conductivity is common for nanowires with zinc blende structures.     

Excess Atomic Volume and its Role in Fracture of Nickel Single Crystals

Russian Physics Journal - The paper studies the crack propagation in the nickel single crystal under uniaxial tension along the [010] crystallographic direction using the molecular dynamics...     

分子动力学模拟Gd原子在Cu(110)表面的扩散过程

为了分析Gd吸附原子在Cu(110)表面的扩散机理，用分子动力学对该扩散过程进行模拟.模拟 结果表明在［1 1 0］方向Gd原子通过跳跃机理扩散，而且多步跳跃频率很高.而在［0 0 1］方向则通过交换机理扩散.吸附原子在［1 1 0］方向的扩散能力要比［0 0 1］ 方向强.通过对扩散频率的拟合，发现两种扩散机理都符合Arrhenius公式，从而确定了跳跃 机理的扩散势垒为0.097eV，交换机理的扩散势垒为0.33eV.另外还用能量弛豫的方法确定了 跳跃机理的扩散势垒. 关键词： 分子动力学 表面扩散 跳跃机理 交换机理 扩散势垒     

AFM针尖纳米切削晶向和切削方向影响的分子动力学

"建立了AFM针尖切削单晶铜的三维分子动力学模型,研究了工件材料不同晶向和刀具切削方向对切削过程中工件材料变形的影响．采用EAM势计算工件原子之间的作用,采用Morse势计算刀具原子之间的作用．模拟结果表明工件材料晶向和切削方向对纳米切削过程有显著影响．沿[110]方向切削比[100]方向切削产生的切屑结合更紧密,切削工件材料(110)晶向比切削工件材料(100)晶向产生的切屑体积更小,工件材料变形区域更小．研究了工件材料晶向和切削方向组合的不同纳米切削过程中系统势能变化情况．"     

Nontrivial tensile behavior of rutile TiO<Subscript>2</Subscript> nanowires: a molecular dynamics study

In this paper, we study the tensile behavior of cylindrical rutile TiO₂ nanowires, employing molecular dynamics (MD) simulation technique. The third-generation charge optimized many-body (COMB3) has been used for interatomic potential modeling. The influence of temperature and nanowire diameter on Young’s modulus is investigated. Our simulations exhibit the anisotropic behavior of Young’s modulus as a function of diameter for different crystallographic orientations. Although our results are in good accord with the existing results in [1 0 0] direction, Young’s modulus adds up monotonically with increasing the cross-sectional diameter of nanowire in [0 0 1] direction. It is found that Young’s modulus of the nanowires are lower (higher) than the bulk value for [0 0 1] ([1 0 0]) direction. Furthermore, simulation results also indicate that Young’s modulus of rutile TiO₂ nanowire increases as a function of temperature for a given diameter, unexpectedly. The obtained results may be useful in the field of nanotechnology for optimizing mechanical performance to gain specific applications.     

Holographic screens and transport coefficients in the fluid-gravity correspondence

We consider in the framework of the fluid-gravity correspondence the dynamics of hypersurfaces located in the holographic radial direction at r = r(0). We prove that these hypersurfaces evolve, to all orders in the derivative expansion and including all higher curvature corrections, according to the same hydrodynamics equations with identical transport coefficients. The analysis is carried out for normal fluids as well as for superfluids. Consequently, this proves the exactness of the bulk viscosity formula derived by us [J. High Energy Phys. 06 (2011) 007] via the null horizon dynamics.     

Spin orientation of electrons by unpolarized light pulses in low-symmetry quantum wells

The spin dynamics of electrons in low-symmetry quantum wells (QWs) under conditions of interband excitation by ultrashort unpolarized light pulses is investigated. It is shown that after the transmission, spin polarization appears in the system after a time comparable with the electron momentum relaxation time for an electron pulse and then vanishes. The microscopic theory of spin orientation of electrons by optical pulses carrying zero angular momentum is developed for asymmetric QWs grown from semiconductors with the zinc blende lattice along the [110] crystallographic direction. Pumping with unpolarized light in such structures in the normal incidence geometry induces a spin in the QW plane along the [1[`1]0][1\bar 10] axis.     

Polar- and azimuth-angle-dependent rotational and vibrational excitation of desorbing product CO2 in CO oxidation on palladium surfaces

Clear polar and azimuth angle dependencies were found in rotational and vibrational energies of product CO2 in CO oxidation on Pd surfaces. On Pd(110)-(1x1), with increases in polar angle, both energies decreased in the [001] direction but remained constant in [110]. On the Pd(110) with missing rows, both energies increased in [001] but decreased in [110], indicating that the transition state changes with the geometry of the substrate. On Pd(111), the rotational energy greatly increased, but the vibrational energy decreased. Such angular dependence of internal energy provides new dimensions in surface reaction dynamics.     

On the crossing feature of phonon dispersion curves in lithium

Krebs' model for the lattice dynamics of cubic metals has been modified to include the effects of correlation and exchange in the electron gas. This formulation is applied to compute the phonon frequencies of lithium in the major symmetry directions. It has been found that such modification plays an important role in reproducing the observed crossing of longitudinal and transverse modes in the [100] direction. Overall agreement between the theoretical and experimental curves for lithium is found to be excellent.     

Anisotropy of the magnetoresistance in Gd5Si2Ge2

The observed magnetoresistance of single crystalline Gd5Si2Ge2 is negative and strongly anisotropic. The absolute values measured along the [100] and [010] directions exceed those parallel to the [001] direction by more than 60%. First principles calculations demonstrate that a structural modification is responsible for the anisotropy of the magnetoresistance, and that the latter is due to a significant reduction of electronic velocity in the [100] direction and the anisotropy of electrical conductivity.     

Orientation dependence of structural transition in fcc Al driven under uniaxial compression by atomistic simulations

By molecular dynamics simulations employing an embedded atom method potential,we have investigated structural transformations in single crystal Al caused by uniaxial strain loading along the [001],[011] and [111] directions. We find that the structural transition is strongly dependent on the crystal orientations. The entire structure phase transition only occurs when loading along the [001] direction,and the increased amplitude of temperature for [001] loading is evidently lower than that for other orientations. The morphology evolutions of the structural transition for [011] and [111] loadings are analysed in detail. The results indicate that only 20% of atoms transit to the hcp phase for [011] and [111] loadings,and the appearance of the hcp phase is due to the partial dislocation moving forward on {111} fcc family. For [011] loading,the hcp phase grows to form laminar morphology in four planes,which belong to the {111} fcc family; while for [111] loading,the hcp phase grows into a laminar structure in three planes,which belong to the {111} fcc family except for the (111) plane. In addition,the phase transition is evaluated by using the radial distribution functions.     

Structure of Regions of Regular Motion in the Phase Space of Channeled Electrons

The motion of electrons in the axial channeling mode in the [100] direction of a Si crystal can be regular and chaotic (depending on the initial conditions). The contribution of regions of regular and chaotic dynamics to the quasiclassical density of energy levels of the transverse motion of electrons is found in this paper. The obtained values are used as parameters of the Berry—Robnik distribution describing the level spacing statistics in the case of the coexistence of regions of regular and chaotic motion.     

Structural transformations in single-crystal iron during shock-wave compression and tension: Molecular dynamics simulation

The molecular dynamics method is used to simulate shock-wave propagation in the [100] direction of a single-crystal bcc iron target in order to study structural transformations in compression and rarefaction waves and the mechanisms of spall fracture. The specific features of structural transformations near the lateral target surface have been analyzed.     

Hole intersubband transitions in GaAs/AlGaAs multiple quantum wells… A new method for determining the Luttinger parameters

Resonant electronic Raman scattering from photoexcited holes has been observed for multiple quantum wells (MQW's) grown in the [111]b and [100] directions. The measurements indicate that the heavy hole mass in the [111] direction is 0.75mo. This value is 2.2 times larger than the value characteristics of the [100] direction. The measurements also quantify the degree of anisotropy for the light holes. We propose a new set of Luttinger parameters that describe the anisotropy of the valence band in GaAs and are consistent with the interband and intersubband transitions observed in [100] and [111]b MQW's.     

Helical [110] gold nanowires make longer linear atomic chains

Quantum mechanical molecular dynamics shows that gold nanowires formed along the [110] direction reconstruct upon stress to form helical nanowires. The mechanism for this formation is discussed. These helical nanowires evolve on stretching to form linear atomic chains. Because helical nanowires do not form symmetrical tips, a requirement to stop the growth of atomic chains, these nanowires produce longer atomic chains than other nanowires. These results are obtained resorting to the use of tight-binding molecular dynamics and ab initio electronic structure calculations.     

Surface diffusion of Si,Ge and C adatoms on Si （001） substrate studied the molecular dynamics simulation

Depositions of Si, Ge and C atoms onto a preliminary Si (001) substrate at different temperatures are investigated by using the molecular dynamics method. The mechanism of atomic self-assembling occurring locally on the flat terraces between steps is suggested. Diffusion and arrangement patterns of adatoms at different temperatures are observed. At 900 K, the deposited atoms are more likely to form dimers in the perpendicular [110] direction due to the more favourable movement along the perpendicular [110] direction. C adatoms are more likely to break or reconstruct the dimers on the substrate surface and have larger diffusion distances than Ge and Si adatoms. Exchange between C adatoms and substrate atoms are obvious and the epitaxial thickness is small. Total potential energies of adatoms and substrate atoms involved in the simulation cell are computed. When a newly arrived adatom reaches the stable position, the potential energy of the system will decrease and the curves turns into a ladder-like shape. It is found that C adatoms can lead to more reduction of the system energy and the potential energy of the system will increase as temperature increases.     

SIA energetic and structural morphology of α-iron

In this paper, the stability of various atomic configurations containing a self-interstitial atom (SIA) in a model representing α-iron is investigated. From the energy panorama maps of the SIA located in possible non-equivalent interstitial sites, six relatively stable self-interstitial sites are found, whose structures and formation energies have been described and calculated using the modified analytical embedded atom method and molecular dynamics. The simulation results indicate that the [110] dumbbell interstitial is the energetically most favorable configuration, which is in good agreement with the experimental and ab initio results, and the distances between two displaced atoms that compose the [100], [110] and [111] direction dumbbells have been computed to be 0.68a, 0.65a and 0.29a, respectively, not all being about 0.75a apart. The relaxed displacements up to the fifth-nearest-neighbor atoms around the SIA in O interstitial position are also calculated.     

Magnetostriction relative to pretransition in Ni50.5Mn24.5Ga25 single crystal

The strain behaviors as well as the structural and magnetic changes relative to the pretransition in the Ni_50.5Mn_24.5Ga₂₅ single crystals have been characterized by various methods, such as pretransition strain, magnetostriction, magnetization measurements, and TEM observations. A large magnetostriction up to 505 ppm measured in the [001] direction of the sample is obtained at the pretransition temperature with only a low magnetic field of about 1 kOe applied along the [010] direction. We found that not only the pretransition strain pronounces a more large change, but also the magnetostriction at a certain temperature exhibits a more large magnitude for field applied along the [010] direction than with field along the [001] direction. It is concluded that the magnetoelastic interaction is responsible for the premartensitic transition, and the magnetoelastic interaction in the [010] direction is stronger than that in the [001] direction.     

分子动力学方法研究钛中预存缺陷对氦融合的影响

采用分子动力学方法模拟了在有预存氦空位复合物的体系中氦的迁移和融合,研究了氦融合的各向异性以及氦空位比和氦空位簇大小对氦融合的影响.研究发现:氦迁移的各向异性与体系中是否有氦空位簇无关;氦与氦空位簇的融合主要沿[001]方向;氦二聚物与氦空位簇的融合远快于单个氦原子与氦空位簇的融合.