Irradiation-induced heterogeneous nucleation in uranium dioxide

Using classical molecular dynamics simulations, we have studied the first stages of defect cluster formation resulting from 10 keV displacement cascades in uranium dioxide. Nanometre size cavities and dislocation loops are shown to appear as a result of the irradiation process. A specifically designed TEM experiment involving He implanted thin foils have also been carried out to support this modelling work. These results, in conjunction with several other observations taken from the literature of ion implanted or neutron irradiated uranium dioxide, suggest a radiation damage controlled heterogeneous mechanism for insoluble fission product segregation in UO₂.     

Acoustic crystallization and heterogeneous nucleation.

By focusing a high-intensity acoustic wave in liquid helium, we have observed the nucleation of solid helium inside the wave above a certain threshold in amplitude. The nucleation is a stochastic phenomenon. Its probability increases continuously from 0 to 1 in a narrow pressure interval around P(m) + 4.7 bars ( P(m) = 25.3 bars is the melting pressure where liquid and solid helium are in equilibrium). This overpressure is larger by 2 to 3 orders of magnitude than what had been previously observed. Our result strongly supports the recent suggestion by Balibar, Mizusaki, and Sasaki that, in all previous experiments, solid helium nucleated on impurities.     

基于Wenzel模型的粗糙界面异质形核分析

异质形核是形核发生的主要形式. 经典形核理论对基底界面作了理想化平面假设,然而实际异质形核体系中理想平直的固体界面是不存在的,这导致了异质形核描述与实际情况的偏差. 考察了固相晶胚在非平整界面上的异质形核过程,基于Wenzel润湿模型,分析了非理想界面的粗糙度因子对固相晶胚形核功的影响规律. 结果表明:当基底与晶核之间的本征润湿角小于90°时,基底界面越粗糙越有利于形核;本征润湿角大于90°时,基底界面越粗糙越不利于形核. 同时,游离晶胚在基底上润湿是球冠晶胚形成的重要途径,粗糙界面润湿过程中界面自由能的 关键词： 异质形核 粗糙界面 Wenzel模型 润湿过程     

Phase field theory of heterogeneous crystal nucleation

The phase field approach is used to model heterogeneous crystal nucleation in an undercooled pure liquid in contact with a foreign wall. We discuss various choices for the boundary condition at the wall and determine the properties of critical nuclei, including their free energy of formation and the contact angle as a function of undercooling. For particular choices of boundary conditions, we may realize either an analog of the classical spherical cap model or decidedly nonclassical behavior, where the contact angle decreases from its value taken at the melting point towards complete wetting at a critical undercooling, an analogue of the surface spinodal of liquid-wall interfaces.     

Slow crack propagation in heterogeneous materials

Statistics and thermally activated dynamics of crack nucleation and propagation in a two-dimensional heterogeneous material containing quenched randomly distributed defects are studied theoretically. Using the generalized Griffith criterion we derive the equation of motion for the crack tip position accounting for dissipation, thermal noise, and the random forces arising from the defects. We find that aggregations of defects generating long-range interaction forces (e.g., clouds of dislocations) lead to anomalously slow creep of the crack tip or even to its complete arrest. We demonstrate that heterogeneous materials with frozen defects contain a large number of arrested microcracks and that their fracture toughness is enhanced to the experimentally accessible time scales.     

The role of surface diffusion in heterogeneous nucleation mechanisms

The theory of heterogenous vapor-solid nucleation is reconsidered from the viewpoint of surface diffusion constraints. It is shown that the conditions for validity of a nucleation mechanism may be phrased in terms of the relationship between mean adsorbed molecule diffusion distance to the mean separation of molecules on the substrate. Within this frame-work a new mechanism of nucleation is evolved. This mechanism involves random creation of nuclei which are promoted to critical nuclei by direct impingement of molecules from vapor. The predicted nucleation rate equation agrees reasonably well with Walton's data for nucleation of silver on sodium chloride.     

Mechanoelectrical transformations in heterogeneous materials with piezoelectric inclusions

Mechanoelectrical transformations are studied on models with different geometries and piezoelectric inclusion concentrations. The electrical signal intensity is found to decrease with increasing depth of a piezoelectric source relative to the position of an electrical signal detector. The electrical signal is the difference between signals from the unlikely charged surfaces of the piezoelectric source being deformed by an acoustic excitation wave. The spectral amplitudes of electrical signals coming from different regions of one sample and from identical (in composition) samples containing a large amount of piezoelectric inclusions differ considerably. This difference is due to the random orientation of the quartz piezoelectric axes relative to the electrical detector. Therefore, nondestructive mechanoelectrical techniques for inspection of heterogeneous materials with piezoelectric inclusions must use amplitude-independent criteria.     

Elastic and plastic effects on heterogeneous nucleation and nanowire formation

We investigate theoretically the effects of elastic and plastic deformations on heterogeneous nucleation and nanowire formation. In the first case, the influence of the confinement of the critical nucleus between two parallel misfitting substrates is investigated using scaling arguments. We present phase diagrams giving the nature of the nucleation regime as a function of the driving force and the degree of confinement. We complement this analytical study by amplitude equations simulations. In the second case, the influence of a screw dislocation inside a nanowire on the development of the morphological surface instability of the wire, related to the Rayleigh-Plateau instability, is examined. Here the screw dislocation provokes a torsion of the wire known as Eshelby twist. Numerical calculations using the finite element method and the amplitude equations are performed to support analytical investigations. It is shown that the screw dislocation promotes the Rayleigh-Plateau instability.     

合金元素对钢中NbC异质形核影响的第一性原理研究

为了探索不同合金元素对Nb C异质形核的影响,本文利用第一性原理研究了合金元素X(X=Cr,Mn,Mo,W,Zr,V,Ti,Cu和Ni)对ferrite(100)/Nb C(100)界面性质的影响,并且分析了上述合金元素掺杂前后界面的黏附功、界面能和电子结构.研究结果表明,Cr,V和Ti掺杂的界面具有负的偏聚能,说明它们容易偏聚到ferrite/Nb C界面,但Mn,W,Mo,Zr,Cu和Ni却难以偏聚到此界面.当Mn,Zr,Cu和Ni取代界面处的Fe原子后,界面的黏附强度降低,即这些合金减弱铁素体在Nb C上的形核能力.然而Cr,W,Mo,V和Ti引入界面后,其黏附功比掺杂前的界面要大,且界面能均降低,即提高了界面的稳定性.因此,W,Mo,V和Ti,尤其是Cr,能够有效地促进铁素体形核和细化晶粒.电子结构分析表明,Zr和Cu引入界面后,界面处的Zr,Cu原子和C原子的相互作用变弱;然而Cr和W引入界面后,Cr,W和C原子之间形成了很强的非极性共价键,提高了ferrite/Nb C界面的结合强度.     

Effect of amorphous lamella on the crack propagation behavior of crystalline Mg/amorphous Mg–Al nanocomposites

The effects of amorphous lamella on the crack propagation behavior in crystalline/amorphous(C/A) Mg/Mg–Al nanocomposites under tensile loading are investigated using the molecular dynamics simulation method. The sample with an initial crack of orientation(1210) [0001] is considered here. For the nano-monocrystal Mg, the crack growth exhibits brittle cleavage. However, for the C/A Mg/Mg–Al nanocomposites, the ‘double hump' behavior can be observed in all the stress–strain curves regardless of the amorphous lamella thickness. The results indicate that the amorphous lamella plays a critical role in the crack deformation, and it can effectively resist the crack propagation. The above mentioned crack deformation behaviors are also disclosed and analyzed in the present work. The results here provide a strategy for designing the high-performance hexagonal-close-packed metal and alloy materials.     

原子模拟钛中微孔洞的结构及其失效行为

六角金属由于其各向异性等特点,在塑性变形等过程中容易产生形状和构型都相对复杂的点缺陷团簇.这些团簇之间及其与运动位错等缺陷的相互作用直接影响材料的物理和力学性能.然而对相关问题的原子尺度、尤其是空位团簇的演化和微孔洞的形成乃至裂纹形核扩展等的理解还不全面.本文采用激发弛豫算法结合第一原理及原子间作用势,系统考察了钛中的空位团簇构型及不同构型间的相互转变,给出了不同尺寸空位团簇的稳定和亚稳构型、空位团簇合并分解和迁移的激发能垒等关键参数,发现较小的空位团簇形成稳定构型,较大的空位团簇呈现出空间对称分布趋势进而形成微孔洞;采用高通量分子动力学模拟系统研究了不同尺寸的空位团簇在拉应力作用下对变形过程的影响,发现这些空位团簇可以形成层错,并对微裂纹的形核产生影响.     

Effective conductivity of heterogeneous multiphase media with circular inclusions

Determining the effective conductivity of heterogeneous media is a central problem in different fields of physics. The medium considered here contains cylinders (inclusions) of random conductivities that are distributed at random in an embedding matrix. For random systems, widely encountered in applications, we derive an approximative analytical solution that applies to significantly denser configurations than Maxwell first-order approximations. The analytic solution is tested against accurate numerical simulations. The widely used effective medium approach is shown to be exact for symmetric conductivity distributions and quite accurate for asymmetrical cases.     

Effect of one-dimensional diffusion on void nucleation

Nucleation of voids via the stochastic accumulation of vacancies is considered when one-dimensionally migrating self-interstitials are present. A system instability signaling a non-equilibrium phase transition is found to occur when the mean free path of the one-dimensionally moving self-interstitials becomes comparable with the average distance between the voids at a sufficiently high void-number density. At this point, due to the exponential dependence of void nucleation probability on the net vacancy flux, the nucleation of voids is much more favored at the void lattice positions. At the same time, voids initially nucleated at positions where neighboring voids are non-aligned will shrink away. The shrinkage of non-aligned voids is caused entirely by the stochastic fluctuations in point-defect fluxes received by the voids. These two processes leave the aligned voids to form a regular lattice. The formation of the void lattice in this way can be accomplished at a void swelling of below 1%, in agreement with experimental observation. PACS 61.80.Az; 61.72.Cc; 05.65.+b