温度和加载速率影响位错发射的分子动力学模拟

以Ａ１作为研究对象，采用ＥＡＭ势进行分子动力学模拟，在Ⅰ型和Ⅱ型加载条件下，研究了温度和取向对发射位错的临界应力强度因子的影响，模拟结果表明，裂尖发射位错的监介应力强度因子随温度升高指数规律降低，但却随加载速率的增大而升高。     

分子动力学方法在研究材料力学行为中的应用进展

报道近年来分子动力学方法应用于研究位错、裂纹、晶界及其相互作用方面的进展．主要包括:裂纹尖端的位错发射,位错发射的不稳定堆垛能,晶体与裂纹’几何关系对位错发射的影响,温度对位错发射的影响以及由裂纹尖端发射的位错列与不对称倾侧晶界的相互作用．报道主要以我们的工作为主,重点讨论裂纹尖端位错发射的研究结果      

螺型位错偶极子与界面钝裂纹的干涉效应

研究了螺型位错偶极子与界面钝裂纹的干涉效应.应用保角变换技术,得到了复势函数与应力场的封闭解析解,讨论了位错偶极子方位、臂长及裂纹钝化程度对位错偶板子屏蔽效应和发射条件的影响.结果表明,与单个螺型位错不同,螺型位错偶极子与x轴夹角在一定范围内时才可以降低界面钝裂纹尖端的应力强度因子(屏蔽效应),屏蔽效应随偶板子臂长的增大而增强,随裂纹钝化程度的增大而增强,屏蔽区域也随裂纹钝化程度的增大而增大;位错偶极子发射所需的临界无穷远加载随偶极子臂长的增加而减小,随位错方位角及裂纹钝化程度的增加而增大;最可能的位错偶极子发射角度为0.螺型位错偶极子的发射比单个螺型位错的发射要困难.本文解答的特殊情况与相关文献给出的解答一致.     

穿透夹杂界面的半无限楔形裂纹尖端螺型位错的发射研究

摘要：研究了穿透圆形夹杂界面的半无限楔形裂纹与裂纹尖端螺型位错的干涉问题。应用复变函数解析延拓技术与奇性主部分析方法,得到了位错位于半圆形夹杂内部时,半无限基体和半圆形夹杂内复势函数的解析解。然后利用保角映射技术得到了穿透圆形夹杂界面的半无限楔形裂纹尖端螺型位错产生的应力场以及作用在位错上的位错力的解析表达式。主要讨论了螺型位错对裂纹的屏蔽效应以及从楔形裂纹尖端发射位错的临界载荷条件。研究结果表明正的螺型位错可以削弱楔形裂纹尖端的应力强度因子,屏蔽裂纹的扩展,屏蔽效应随位错方位角的增大而减小。位错发射所需的无穷远临界应力随发射角的增加而增大,最可能的位错发射角度为零度,直线裂纹尖端位错的发射比楔形裂纹尖端位错的发射更容易,硬基体抑制位错的发射。     

纳米晶体铝在单轴拉伸下的位错堆积对微裂纹扩展的影响

摘要：针对纳米晶体材料,研究了单轴拉伸载荷作用下纳米晶体铝中的裂纹与裂纹尖端发射的位错所形成的滑移面之间的相互作用。通过分布位错法,将裂纹和滑移面等效为均匀分布的连续位错,获得了裂纹面上应力场。并引入裂纹尖端的无位错区,研究了裂纹尖端无位错区对微裂纹的萌生和主裂扩展之间的影响。结果表明,不考虑裂纹尖端无位错区时,裂纹长度较短,会先在晶界处形成微裂纹,主裂纹较长时,主裂纹会直接穿晶扩展。滑移面与裂纹尖端夹角较大时,会增加裂纹尖端发射的位错个数,从而抑制主裂纹的扩展。考虑裂纹尖端无位错区时,无位错区先于晶界处出现微裂纹,通过主裂纹与微裂纹之间位错的相互发射,导致裂纹与尖端处微裂纹汇合,有效加速了主裂纹的扩展。     

关联参照模型和位错发射过程的分子动力学模拟

提出关联参照模型和随位错位置变化的柔性位移边界条件．提供了一个在固定位移边界条件下位错穿越边界的方法．应用三维分子动力学方法研究了体心立方（ＢＣＣ）金属晶体钼裂尖发射位错的力学行为．     

压电双材料界面钝裂纹附近螺型位错的屏蔽效应与发射条件

研究了压电双材料界面钝裂纹附近螺型位错的屏蔽效应与发射条件.应用保角变换技术,得到了复势函数与应力场的封闭形式解,讨论了位错方位、双材料电弹常数及裂纹钝化程度对位错屏蔽效应和发射条件的影响.结果表明,Burgers矢量为正的螺型位错可以降低界面钝裂纹尖端的应力强度因子(屏蔽效应),屏蔽效应随位错方位角及位错与裂纹尖端距...     

液体金属吸附促进位错发射的分子动力学研究

用第一原理算出Ｒｏｓｅ方程中的参量后,利用陈氏反演原理可以求出Ａｌ－Ｇａ和Ｃｕ－Ｇａ的对势;从而可研究Ａｌ和Ｃｉ裂纹表面吸附液体金属Ｇａ之后对裂尖发射位错的影响。结果表明,Ａｌ吸附Ｇａ后可使发射们错的临界应力强度因子从ＫＩｅ＝０．５ＭＰａｍ＾１／２,降为ＫＩｅ（Ｌ）＝０．４ＭＰａｍ＾１／２;对Ｃｕ则从ＫＩｅ＝０．５５ＭＰａｍ＾１／２降为ＫＩｅ（Ｌ）＝０．４５ＭＰａｍ＾１／２,即Ｇａ吸附后能促进位错     

增强相/夹杂内螺位错偶极子与含共焦钝裂纹椭圆夹杂的干涉效应

运用弹性力学的复势方法,研究了纵向剪切下增强相/夹杂内螺型位错偶极子与含共焦钝裂纹椭圆夹杂的干涉效应,得到了该问题复势函数的封闭形式解答,由此推导出了夹杂区域的应力场、作用在螺型位错偶极子中心的像力和像力偶矩以及裂纹尖端应力强度因子级数形式解。并分析了位错偶极子倾角 、钝裂纹尺寸和材料常数对位错像力、像力偶矩以及应力强度因子的影响。数值计算结果表明：位错像力、像力偶矩以及应力强度因子均随位错偶极子倾角做周期变化;夹杂内部的椭圆钝裂纹明显增强了硬基体对位错的排斥,减弱了软基体对位错的吸引,且对于硬夹杂,位错出现了一个不稳定平衡位置,该平衡位置随钝裂纹曲率的增大不断向界面靠近;变化 值将出现改变位错偶极子对应力强度因子作用方向的临界值。     

NiTi形状记忆合金动态压缩力学行为的实验研究

采用材料试验机和SHPB实验技术,对在不同初始温度(298～873K)和应变率(5×10-4、～2.3×103s-1)下的NiTi形状记忆合金的压缩力学行为进行了实验研究。结果表明:马氏体状态下的NiTi合金的力学行为对应变率的变化敏感,位错屈服段的硬化模量、相屈服段的硬化模量及马氏体重取向前的弹性模量对应变率的变化不敏感,而位错塑性变形前的弹性模量随应变率的提高迅速增大;奥氏体状态下的NiTi合金随着实验温度升高,无论是应力诱发马氏体相变应力还是奥氏体相屈服应力都逐渐下降,材料表现出温度软化效应。从超弹性温度范围内的卸载曲线中观察到了应力诱发马氏体到奥氏体的逆转变。     

Effect of temperature on dislocation emission from crack tip for BCC metal Mo

The effect of thermally activated energy on the dislocation emission from a crack tip in BCC metal Mo is simulated in this paper. Based on the correlative reference model on which the flexible displacement boundary scheme is introduced naturally, the simulation shows that as temperature increases the critical stress intensity factor for the first dislocation emission will decrease and the total number of emitted dislocations increase for the same external load. The dislocation velocity and extensive distance among partial dislocations are not sensitive to temperature. After a dislocation emission, two different deformation states are observed, the stable and unstable deformation states. In the stable deformation state, the nucleated dislocation will emit from the crack tip and piles up at a distance far away from the crack tip, after that the new dislocation can not be nucleated unless the external loading increases. In the unstable deformation state, a number of dislocations can be emitted from the crack tip continuously under the same external load. The project is supported by the National Natural Science Foundation of China.     

Dislocation behaviours ahead of crack tip

In this paper, a unified mechanics model for dislocation nucleation, emission and dislocation free zone is proposed based on the Peierls framework. Three regions are identified ahead of the crack tip. The emitted dislocations within the plastic zone in the form of an inverse pile up are treated as discrete elastic edge dislocations. Between that zone and the cohesive zone immediately ahead of the crack tip, there is a dislocation free zone. With the stress field and the dislocation density field in the cohesive zone, respectively, expressed in the first and second Chebyshev polynomial series, and the opening and slip displacements in trigonometric series, a set of nonlinear governing equations are obtained which take into account for the interaction between the emitted dislocations and cohesive zone and the nonlinear interaction between sliding displacement and the opening displacement. After discretization, the governing equations are transformed into a set nonlinear algebraic equations which are solved with Newton-Raphson Method. The results of calculation for pure shearing and combined tension and shear loading after dislocation emission are given in detail. Finally, the process of dislocation nucleation and emission on a pair of symmetric slip planes of angle α with respect to the crack plane under pure mode I load is analysed. The equilibrium positions and the number of emitted dislocation are determined. Several possible competition behaviors of dislocation emission vs cleavage are revealed.     

Transient dislocation emission from a crack tip under dynamic mode III loading

Summary  Transient dislocation emission from a crack tip under dynamic mode III loading is analyzed. By taking into account the dynamic interaction between the crack and dislocation, the governing equation for the dislocation motion is derived under the quasi-steady assumption. The behavior of dislocation emission is explored in detail by solving this equation numerically. A critical initial speed can be determined, which must be exceeded by dislocations to escape from the crack tip. The dislocation emission process is found to be completed in such a short time period that the applied load may be approximately treated as constant during dislocation emission. Based on this fact, an asymptotic criterion for transient dislocation emission is developed, from which the critical initial speed can be evaluated. In the case that the dislocation is emitted from rest, we recover the quasi-static criterion of dislocation emission. Received 22 November 2000; accepted for publication 20 March 2001     

Molecular dynamics simulations of DFZ

Dislocation emission from the crack tip in copper under mode II loading is simulated with molecular dynamics method. After 26 partial dislocations are emitted and then relaxed to reach the equilibrium under the constant displacement, the double pile-ups (including an inverse pile-up and a pile-up) are formed. i.e., the first dislocation is piled up before the obstruction, and the last dislocation is piled up ahead of the crack tip. These results conform to the TEM observations. The project supported by the National Natural Science Foundation of China     

Molecular dynamics simulation of crack-tip processes in copper

The crack tip processes in copper under mode II loading have been simulated by a molecular dynamics method. The nucleation, emission, dislocation free zone (DFZ) and pile-up of the dislocations are analyzed by using a suitable atom lattice configuration and Finnis & Sinclair potential. The simulated results show that the dislocation emitted always exhibits a dissociated fashion. The stress intensity factor for dislocation nucleation, DFZ and dissociated width of partial dislocations are strongly dependent on the loading rate. The stress distributions are in agreement with the elasticity solution before the dislocation emission, but are not in agreement after the emission. The dislocation can move at subsonic wave speed (less than the shear wave speed) or at transonic speed (greater than the shear wave speed but less than the longitudinal wave speed), but at the longitudinal wave speed the atom lattice breaks down. The project supported by the National Natural Science Foundation of China     

A Peierls criterion for the onset of deformation twinning at a crack tip

A criterion for the onset of deformation twinning (DT) is derived within the Peierls framework for dislocation emission from a crack tip due to Rice (J. Mech. Phys. Solids 40(2) (1992) 239). The critical stress intensity factor (SIF) is obtained for nucleation of a two-layer microtwin, which is taken to be a precursor to DT. The nucleation of the microtwin is controlled by the unstable twinning energyγ_ut, a new material parameter identified in the analysis. γ_ut plays the same role for DT as γ_us, the unstable stacking energy introduced by Rice, plays for dislocation emission. The competition between dislocation emission and DT at the crack tip is quantified by the twinning tendencyT defined as the ratio of the critical SIFs for dislocation nucleation and microtwin formation. DT is predicted when T>1 and dislocation emission when T<1. For the case where the external loading is proportional to a single load parameter, T is proportional to . The predictions of the criterion are compared with atomistic simulations for aluminum of Hai and Tadmor (Acta Mater. 51 (2003) 117) for a number of different crack configurations and loading modes. The criterion is found to be qualitatively exact for all cases, predicting the correct deformation mode and activated slip system. Quantitatively, the accuracy of the predicted nucleation loads varies from 5% to 56%. The sources of error are known and may be reduced by appropriate extensions to the model.     

Special rotational deformation effect on the emission of dislocations from a crack tip in deformed nanocrystalline solids

The interaction between the special rotational deformation and the crack in deformed nanocrystalline ceramics and metals is investigated by the complex variable method. We have theoretically described the effects of the disclination quadrupole produced by the special rotational deformation on the emission of lattice dislocations from the crack tip. The complex form expressions of the stress field and the force field are divided. The critical stress intensity factors for the first dislocation emission are calculated. The influence of the disclination strength, the grain size (the quadrupole arms), the location of the disclinations and the angle between the crack plane and one of the quadrupole arms, as well as the crack length on the critical stress intensity factors is discussed in detail. And the results show that, the special rotational deformation has great influence on the dislocation emission from the crack tip.