Dynamic peierls stress in a crystal model with slip anisotropy

The analysis of screw dislocation motion in a lattice is extended to crystals with a preferred slip direction and to force laws of the “dangling bond” type. The external strain required for uniform motion, or the corresponding Peierls stress depends critically on the shape of the interatomic potential. For particular combinations of velocity, crystal anisotropy, and force law, the external strain drops sharply—indicating some modes of dislocation motion that are almost loss-free. Although the relation between dynamic Peierls stress and dislocation width is not monotonie, it shows a general exponential decrease.     

On the interaction of excited alkali atoms with rare gas targets in scattering processes

A model potential calculation has been applied to evaluate scattering experiments for Na and K in the groundstate and the resonance state interacting with Ar. The model potential has only two free parameters which are determined by a best fit of the interatomic potentials to experimental results. Satisfactory agreement between calculated and experimental results is found for the differential cross sections in the groundstate and the excited state, for satellites in theK(4P),K(5P) and Na(3P) line profile, for the van der Waals constantsC ⁽⁶⁾ andC ⁽⁸⁾, the alkali ion-rare gas interaction and the vibrational energy levels of the Na-Ar molecule. As maior advantages we point out that for a given pair of atoms all these calculated data are given with one single pair of values for the free parameters and that with this set also the interatomic potentials for the higher alkali states (specifically up to 5f for Na and K) are obtained.     

Zur plastischen Verformung von Germanium und InSb

The lower yield stress of Germanium and InSb is shown to be proportional to the cube root of the strain rate and to a Boltzmann temperature factor with one third of the activation energy of the dislocation velocity. The stationary creep rate then depends on the applied stressτ asτ ³ and has the same activation energy as the dislocation velocity. These results follow from the “core diffusion” model of dislocation motion in the diamond structure when one considers elastic dislocation interaction.     

Ab initio study of screw dislocations in Mo and ta: A new picture of plasticity in bcc transition metals

We report the first ab initio density-functional study of <111> screw dislocation cores in the bcc transition metals Mo and Ta. Our results suggest a new picture of bcc plasticity with symmetric and compact dislocation cores, contrary to the presently accepted picture based on continuum and interatomic potentials. Core energy scales in this new picture are in much better agreement with the Peierls energy barriers to dislocation motion suggested by experiments.     

Molecular dynamics simulations of the interaction between 60° dislocation and self-interstitial cluster in silicon

Molecular dynamics simulations are performed to investigate the interaction between 60° shuffle dislocation and tetrainterstitial (I₄) cluster in silicon, using Stillinger-Weber (SW) potential to calculate the interatomic forces. Based on Parrinello-Rahman method, shear stress is exerted on the model to move the dislocation. Simulation results show that the I₄ cluster can bend the dislocation line and delay the dislocation movement. During the course of intersection the dislocation line sections relatively far away from the I₄ cluster accelerate first, and then decelerate. The critical shear stress unpinning the 60° dislocation from the I₄ cluster decreases as the temperature increases in the models.     

Dislocation modeling in bcc lithium: A comparison between continuum and atomistic predictions in the modified embedded atoms method

In this study, the modified embedded-atom method (MEAM) was applied to compare the predictions of dislocation core properties obtained by molecular statics with the continuum predictions obtained in the framework of the simplified 1D-Peierls–Nabarro model. To this end, a set of four fictive Li potentials in the MEAM framework was proposed with the condition that all four potentials reproduce the same elastic constants, the same transition energies between bcc and fcc crystal structures, and between bcc and hcp crystal structures, while the unstable stacking fault energy on the plane {110} in the direction <111> was varied around the value predicted by first-principles. Within these potentials, direct atomistic calculations were performed to evaluate dislocation core properties such as dislocation half width and Peierls stress and the results were compared with continuum predictions. We found that the trends predicted by the Peierls–Nabarro model, i.e. (i) a decrease of the dislocation half width with increasing unstable stacking fault energy, and (ii) an increase of the Peierls stress with increasing the magnitude of the unstable stacking fault energy, were recovered using atomic calculations in the MEAM framework. Moreover, the magnitude of the dislocation half width and the Peierls stress calculated in the MEAM framework are in good agreement with the Peierls–Nabarro predictions when the dislocation half width is determined using a generic strategy. Specifically, the dislocation half width is defined as the distance for which the disregistery is included between b/4 and 3b/4. It was, therefore, demonstrated herein that the set of fictive potentials could be parameterized in the MEAM framework to validate or to disprove the continuum theory using atomistic methods.     

Glide of dislocations in <1 1 1>{3 2 1} slip system: an atomistic study

Atomistic calculations are performed to investigate plastic slip in the <1?1?1>{3?2?1} system in body-centred cubic iron. Several modern interatomic potentials, developed over the last decade, are applied to compute the stacking fault γ-line energy in the {3?2?1} plane and the results are compared with the ab initio prediction. The applied potentials have shown strong deviations, but several potentials acquired good qualitative agreement with the ab initio data. Depending on the applied potential, the lowest value of the Peierls stress for the edge dislocation (ED) is 50 MPa (Ackland and Bacon from 1997) and the highest is 550 MPa (Dudarev and Derlet from 2005), while for the screw dislocation it is much higher, in the range 1–2 GPa. At finite temperature, however, the flow stress of the ED is found to decrease exponentially reaching a negligible value at about 200 K, irrespective of the applied potential. On the basis of the data obtained using Ackland–Mendelev potential from 2004, we conclude that the slip resistance of the <1?1?1>{3?2?1} system is in between the resistance of the <1?1?1>{1?1?0} and <1?1?1>{1?1?2} slip systems.     

Molecular Dynamics Study of Mechanical Behaviour of Screw Dislocation during Cutting with Diamond Tip on Silicon

By means of Tersoff and Morse potentials, a three-dimensional molecular dynamics simulation is performed to study atomic force microscopy cutting on silicon monocrystal surface. The interatomic forces between the workpiece and the pin tool and the atoms of workpiece themselves are calculated. A screw dislocation is introduced into workpiece Si. It is found that motion of dislocations does not occur during the atomic force microscopy cutting processing. Simulation results show that the shear stress acting on dislocation is far below the yield strength of Si.     

Self-turbulence in the motion of a free particle

A deterministic equation of the Hamilton-Jacobi type is proposed for a single particle:S _t+(1/2m)(?S)²+U{S}=0, whereU{S} is a certain operator onS, which has the sense of the potential of the self-generated field of a free particle. Examples are given of potentials that imply instability of uniform rectilinear motion of a free particle and yieldrandom fluctuations of its trajectory. Galilei-invariant turbulence-producing potentials can be constructed using a single universal parameter—Planck's constant. Despite the fact that the classical trajectory concept is retained, the mechanics of the particle then admits quantum-type effects: an uncertainty relation, de Broglie-type waves and their interference, discrete energy levels, and zero-point fluctuations.     

Peierls-nabarro barrier and stress of a/2 〈111〉 edge dislocation in α-Fe

The Peierls-Nabarro barrier and stress of thea/2〈111〉 edge dislocation on {112} and {110} plane inα-Fe at O K is calculated within the Peierls-Nabarro model. The method proposed by Nabarro is used, however, the sine force law is replaced by more general force laws based on two central interionic potentials inα-Fe. The values of the Peierls-Nabarro stress corresponding to one of the chosen interionic potentials, 3·5×10^?4 μ and 1×10^?4 μ on {112} plane (in the twinning direction) and on {110} plane, respectively, seem to be good estimates of the stress necessary to move edge dislocations inα-Fe at O K.     

Relation between the internal stress measured in creep and the stress generated by the dislocation structure in the fcc metals

From the steady-state creep rate data treated as a function of the applied and the measured effective stress and temperature, a phenomenological dependence of the internal stress on the applied stress and temperature was derived. The result determined the expected character of the applied stress- and temperature dependences of the dislocation density, which was considered the microstructure parameter of the internal stress σ _i?=?α MGbρ ^1/2 (σ_i is the internal stress, α the dislocation interaction factor, M the Taylor factor, G the shear modulus, b the Burgers vector length and ρ the dislocation density). A scaling of the expected dislocation density by fitting it to measured dislocation density data yielded reasonable values of the parameter α in the Taylor formula, but the experimental data indicated a weaker applied stress dependence of the measured dislocation density than that of the expected dependence. An admission of an empirical formula fitting the dependence of dislocation density on the applied stress and temperature leads to a suggestion that the parameter α might be dependent on applied stress and temperature.     

Reducing the residual stress in micro electroforming layer by megasonic agitation

In order to reduce the large residual stress in micro elelctroforming layer, megasonic assisted electroforming is proposed here. Micro electroforming experiments were performed with and without megasonic agitation, respectively. Four different megasonic power densities were applied to investigate the influence of megasonic agitation on reducing the residual stress. The residual stress was measured by X-ray diffraction (XRD) method. Experiment results show that the residual stresses fabricated with megasonic agitation are less than that fabricated without megasonic. When the megasonic power density is 2 W/cm², the residual stress can be the minimum value of −125.7 MPa, reduced by 60% in comparison with the value of −315.1 MPa electroformed without megasonic agitation. For exploring the mechanism of megasonic agitation on reducing the residual stress, the dislocation density and crystal orientation were calculated by the single-line Voigt profile analysis and Relative Texture Coefficient (RTC) method, respectively. The diameters and distributions of pits on the surface of electroforming layer were observed by the STM-6 tool microscope and counted by the Image-Pro Plus software. It reveals that one hand of the mechanism is the acoustic streaming produced by megasonic can strengthen the motion of dislocation in crystal lattice and makes the crystal lattices grow towards the equilibrium shape, which is benefit to crystallization with low residual stress. When the megasonic power density is 2 W/cm², the dislocation density increases to be the maximum value of 8.09 × 10¹⁵ m⁻² and the difference between RTC_{(1 1 1)} and RTC_{(2 0 0)} decreases to be zero, which is consistent with the residual stress results. The other hand is that the stable cavitation produced by megasonic can provide residual stress release points during the electroforming process.     

Theoretically unprejudiced fits to proton scattering

By using a spline interpolation method applied to all components of the proton optical potential we have fitted elastic scattering from ⁴⁰Ca and from ¹⁶O at a range of energies. The potentials are highly oscillatory and we have shown that similar oscillations are found when the spline fitting procedure is applied to pseudo-data generated from potentials of known l-dependence. Moreover, we show how to find an l-independent potential equivalent to one that is l-dependent and we find that it is oscillatory and that various characteristic features of empirical spline fit potentials can be explained. Thus, by fitting the data with model independent l-independent potentials we have found support for the contention that the nucleon optical potential should be viewed as being l-dependent. This work may be regarded as an example of the kind of physical information that can be gained by pursuing exact fits to proton elastic scattering data.     

Theoretical study of Si+(2PJ)–RG complexes and transport of Si+(2PJ) in RG (RG = He–Ar)

We calculate accurate interatomic potentials for the interaction of a singly charged silicon cation with a rare gas atom of helium, neon or argon. We employ the RCCSD(T) method, and basis sets of quadruple-ζ and quintuple-ζ quality; each point is counterpoise-corrected and extrapolated to the basis set limit. We consider the lowest electronic state of the silicon atomic cation, Si⁺(²P), and calculate the interatomic potentials for the terms that arise from this: ²Π and ²Σ⁺. We additionally calculate the interatomic potentials for the respective spin-orbit levels, and examine the effect on the spectroscopic parameters; we also derive effective ionic radii for C⁺ and Si⁺. Finally, we employ each set of potentials to calculate transport coefficients, and compare these to available data for Si⁺ in He.     

Dislocation mobility in C<Subscript>60</Subscript> fullerite crystals

The dependences of the path of leading dislocations in indentation rosette rays on the load, the loading time, and the indentation temperature in the range 260 < T ≤ 373 K were studied for C₆₀ fullerite crystals. The dislocation mobility parameters are estimated: the exponent m characterizing the stress dependence of the dislocation velocity depends on the structural perfection of the crystal and ranges from 2.3 to 24.5, the activation energy for dislocation motion ΔH ₀ ? (0.4–0.5) eV, and the velocity of leading dislocations in indentation rosette rays v _l ? 10^?5?10^?4 cm/s. The data from micro-and macromechanical experiments are shown to agree with each other. The dislocation mobility is assumed to be controlled by the dislocation interaction with local barriers.     

Tetrahedral ↔ octahedral network structure transition in simulated vitreous SiO2

By using molecular dynamics (MD) simulations we found a transition from a tetrahedral to an octahedral network structure in an amorphous SiO₂ model under compression from 2.20 to 5.35 g/cm³. And on heating of a high density amorphous (hda) model of 5.35 g/cm³ at zero pressure, the structure transforms to a low density amorphous (lda) form. Simulations were done in a model containing 3000 particles under periodic boundary conditions with interatomic potentials which have a weak Coulomb interaction and a Morse type short-range interaction.     

Material yielding and irreversible deformation mediated by dislocation motion

We study the collective behavior of dislocation assemblies in simplified models of plastic deformation. We first review several numerical results on long range dislocation interactions with simplified dislocation motion constraints. These typically give rise to a yielding transition separating stationary and moving dislocation phases. Furthermore, we discuss the intermittent relaxation of the plastic strain-rate observed around this transition at mesoscopic scales, and how this intermittent behavior gives rise to an average slow power law relaxation in time known in the literature as Andrade’s creep. We analyze the coherent dynamics and the average stress-strain relationship in the steady regime of plastic deformation. In this steady regime, plastic deformation proceeds in the form of plastic avalanches whose size and duration are broadly distributed and statistically characterized. One signature of the time correlations of this heterogeneous collective dislocation dynamics is a power spectrum scaling with frequency as f ^?a with an exponent α close to 1.5. This feature appears to be peculiar of dislocation and grain boundary motion as has been observed in other physical situations in the vicinity of a yielding transition.     

Interaction potentials,spectroscopy and transport properties of C+(2PJ) and C+(4PJ) with helium

We calculate accurate interatomic potentials for the interaction of a singly charged carbon cation with a helium atom. We employ the RCCSD(T) method, and basis sets of quadruple-ζ and quintuple-ζ quality; each point is counterpoise corrected and extrapolated to the basis set limit. We consider the two lowest C⁺(²P) and C⁺(⁴P) electronic states of the carbon cation, and calculate the interatomic potentials for the terms that arise from these: ²Π and ²Σ⁺, and ⁴Π and ⁴Σ^?, respectively. We additionally calculate the interatomic potentials for the respective spin–orbit levels, and examine the effect on the spectroscopic parameters. Finally, we employ each set of potentials to calculate transport coefficients, and compare these to the available data. Critical comments are made in the cases where there are discrepancies between the calculated values and measured data.     

利用电子结构数据拟合H2分子的电子壳模型势函数参数

电子壳模型势函数在离子晶体的原子级计算机模拟中有广泛应用,其势参数主要通过拟合晶体的实验数据或电子结构数据得到.提出了通过拟合双原子分子的量子化学从头计算电子结构数据来获得该势函数的方法,并由H₂分子的电子结构数据建立了H原子间的电子壳模型势函数.此外,还应用该势函数对H⁺₂分子离子进行了计算.该势函数拟合方案更适合于共价键型的分子. 关键词： 电子壳模型势 参数拟合 共价键 2分子')" href="#">H₂分子