Identification and characterization of potential shear transformation zones in metallic glasses

The stability of local atomic configurations in a Ni-Zr metallic glass is studied by molecular dynamics. It is shown that individual atom displacements induce irreversible atomic rearrangements under different glass relaxation, temperature, and strain conditions. The number of regions with an unstable topology depends on the glass relaxation degree. Their time evolution is governed by thermal activation, the activation energy decreasing with elastic strain. It is also shown that unstable regions are located in correspondence of shear transformation zones operating under plastic deformation.     

Prediction study of the structural and elastic properties for the cubic skutterudites LaFe4A12 (A = P,As and Sb) under pressure effect

We have performed accurate ab initio total energy calculations using the full-potential linear augmented plane wave plus local orbitals method with the local density approximation for the exchange–correlation potential to investigate the systematic trends for structural and elastic properties of the cubic LaFe₄A₁₂ skutterudites’ family depending on the type of A pnicogen atom (A stands for P, As and Sb). The calculated equilibrium lattice constants and internal free parameters are in good agreement with the experimental results. For the first time, the numerical estimates of the independent elastic constants and their pressure dependence are performed using the total energy variation as function of strain technique. Isotropic elastic parameters and related properties, namely bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, Lamé’s coefficients, average sound velocity and Debye temperature, are estimated in the framework of the Voigt–Reuss–Hill approximation for ideal polycrystalline LaFe₄A₁₂ aggregates.     

Molecular dynamics simulation of atomic hydrogen diffusion in strained amorphous silica

Understanding hydrogen diffusion in amorphous SiO_2(a-SiO_2),especially under strain,is of prominent importance for improving the reliability of semiconducting devices,such as metal-oxide-semiconductor field effect transistors.In this work,the diffusion of hydrogen atom in a-SiO_2 under strain is simulated by using molecular dynamics(MD) with the ReaxFF force field.A defect-free a-SiO_2 atomic model,of which the local structure parameters accord well with the experimental results,is established.Strain is applied by using the uniaxial tensile method,and the values of maximum strain,ultimate strength,and Young's modulus of the a-SiO_2 model under different tensile rates are calculated.The diffusion of hydrogen atom is simulated by MD with the ReaxFF,and its pathway is identified to be a series of hops among local energy minima.Moreover,the calculated diffusivity and activation energy show their dependence on strain.The diffusivity is substantially enhanced by the tensile strain at a low temperature(below 500 K),but reduced at a high temperature(above500 K).The activation energy decreases as strain increases.Our research shows that the tensile strain can have an influence on hydrogen transportation in a-SiO_2,which may be utilized to improve the reliability of semiconducting devices.     

Force chain buckling,unjamming transitions and shear banding in dense granular assemblies

Force chain buckling, leading to unjamming and shear banding, is examined quantitatively via a discrete element analysis of a two-dimensional, densely-packed, cohesionless granular assembly subject to quasistatic, boundary-driven biaxial compression. A range of properties associated with the confined buckling of force chains has been established, including: degree of buckling, buckling modes, spatial and strain evolution distributions, and relative contributions to non-affine deformation, dilatation and decrease in macroscopic shear strength and potential energy. Consecutive cycles of unjamming–jamming events, akin to slip–stick events arising in other granular systems, characterize the strain-softening regime and the shear band evolution. Peaks in the dissipation rate, kinetic energy and local non-affine strain are strongly correlated: the largest peaks coincide with each unjamming event that is evident in the concurrent drops in the macroscopic shear stress and potential energy. Unjamming nucleates from the buckling of a few force chains within a small region inside the band. A specific mode of force chain buckling, prevalent in and confined to the shear band, leads to above-average levels of local non-affine strain and release of potential energy during unjamming. Ongoing studies of this and other buckling modes from a structural stability standpoint serve as the basis for the formulation of internal variables and associated evolution laws, central to the development of thermomicromechanical constitutive theory for granular materials.     

Cu87团簇在升温与急冷过程中结构变化的原子尺度模拟

本文采用基于嵌入原子法的正则系综分子动力学方法在原子尺度上计算了包含87个原子的Cu87金属团簇在连续升温和急冷降温时的结构演化过程。根据原子平均势能、对分布函数、原子堆积结构和主要原子键对数目随温度的变化表明,温度的不同极大地影响团簇内的原子堆积结构。在升温过程中,随着温度的升高,团簇内原子堆积结构出现由密排六方、二十面体直到无序堆积的变化。在急冷降温过程中,随着急冷温度的降低,团簇内由出现的一定数量的二十面体和面心立方的局域结构、数量不一的HCP,FCC和二十面体局域结构,直到急冷温度较低时的一定数量的二十面体局域结构。     

冲击作用下纳米孔洞动力学行为的多尺度方法模拟研究

本文利用多尺度方法研究了包含孔洞金属材料在冲击加载条件下的动力学行为. 该多尺度方法结合了分子动力学和有限元方法,分子动力学方法运用于局部缺陷区域,而有限元方法运用于整个模型区域,两种方法之间使用桥尺度函数进行连接. 计算结果既包括了系统宏观的物理信息,如应变场、应力场、温度场等,也得到了微观原子的物理信息,如原子能量和位置坐标等. 结合以上的模拟结果,发现孔洞的坍塌与材料屈服强度和冲击强度有关,而孔洞坍塌和坍塌过程中对微喷射原子的压缩过程是形成局部热点的主要原因. 同时也发现孔洞坍塌形成的位错和局部热点可以导致局部绝热剪切带更容易形成. 关键词： 微孔洞 热点 冲击加载 多尺度方法     

Relation between chemical and ionization potentials in atoms

The chemical potential μ in an atom is calculated by going to infinite distance from the nucleus. Then the kinetic energy contribution to μ is shown to be - I, with I the ionization potential. The potential energy per particle from correlation is obtained for the additional contribution from a local density approximation.     

Local structure changes of Cu55 cluster during heating

The structural relaxation of a cluster containing 55 atoms at elevated temperatures is simulated by molecular dynamics. The interatomic interactions are given by using the embedded atom method （EAM） potential. By decomposing the peaks of the radial distribution functions （RDFs） according to the pair analysis technique, the local structural patterns are identified for this cluster. During increasing temperature, structural changes of different shells determined by atom density profiles result in an abrupt increase in internal energy. The simulations show how local structural changes can strongly cause internal energy to change accordingly.     

Melting properties of mixed Ni13-xAlx(x=0 to 13) clusters

Starting from the configuration full optimized by Genetic Algorithm (GA), the melting behaviors of Binary Ni13-xAlx(x=0 to 13) clusters have been investigated by Monte Carlo (MC) simulations with Metropolis algorithm with a n-body Gupta potential. In contrast to bulk, these clusters have smeared first order transitions occurring over a range of temperature. The melting temperature Tm calculated from Lindemanns criterion vary drastically with concentrations x. For most clusters studied, the average energy per atom E, the relative root-mean-square (rms) bond length fluchuation δ and the heat capacity C per atom related to the energy fluctuation of the system change with temperature in the transition region in manners differing from LJ and alkali metal clusters. For Ni12Al, Ni7Al6, Ni6Al7, Ni5Al8 clusters, there are behaviors characteristic of magic number in C, which do not exist in the pure TM clusters.     

温度对金属纳米线势能分布的影响

采用三维分子动力学模拟方法,以面心立方金属银为研究对象,基于Finnis-Sinclair型嵌入原子法(EAM)多体势,模拟研究了纳米线势能分布特征在常温下及其在不同温度直到熔化过程中的变化,给出了常温及不同温度银纳米线势能分布比例和势能分布函数.结果表明:常温下,纳米线高势能原子比例随纳米线横截面尺寸的减小而增大,势能分布函数曲线各峰位几乎与纳米线横截面尺寸无关;纳米线熔化前的势能分布函数曲线具有多个波峰,随着温度增加,峰数减少且峰位右移;熔化后,多峰特征消失,只有一个宽化的峰.     

Elastic self-healing during shear accommodation in crystalline nanotube ropes

Rigid-tube computations of simple (transverse) shear in crystalline nanotube ropes (CNTRs) reveal that shear modulus and strength increase and decrease with the tube radius, respectively. High modulus to strength ratios suggest that dislocations play a minor role during their plasticity. The computed shear moduli are in agreement with previous studies, although shape change and rolling-based shear may modify low strain and temperature behavior. The instability past the shear strength is due to shear localization via interlayer sliding, wherein stress relief results in significant elastic energy dissipation. Large-tube radius CNTRs accommodate large strains at minimal energetic cost during sliding, due to the increasingly cohesive and short range nature of the intertube potential. Fascinatingly, the crystal aids its recovery, implying that CNTRs may be promising materials for energy absorption and tribology.     

Adiabatic shear failure and dynamic stored energy of cold work

Dynamic testing of statically predeformed specimens of magnesium (AM50) shows that the failure strain increases with the level of prestrain. Interrupted and other dynamic tests show that the temperature rise prior to localization has only a minor influence on adiabatic shear band (ASB) formation. For all the tests, the dynamic deformation energy until ASB formation is found to be relatively constant, indicating that ASB is dependent almost solely on dynamic deformation processes, with quasistatic and thermal effects prior to localization being very marginal. We suggest the concept of a constant dynamic mechanical energy (toughness) as a quantitative criterion for ASB formation--this concept being related physically to the dynamic stored energy of cold work. All in all, the tests indicate that ASB failure is more dependent on energy considerations that on strain criteria, as has been considered until now.     

磷酸二氢铵水溶液构型能和径向分布函数的分子动力学模拟

采用分子动力学模拟对不同温度下磷酸二氢铵水溶液的构型能和径向分布函数进行了研究．磷酸二氢根被看作七节点模型,铵离子被看作五节点模型,而水分子则被看作简单点电荷模型．在饱和温度 附近,体系局域粒子数密度有波动．373?400 K的溶液势能增长缓慢表明磷酸二氢铵部分分解．磷酸二氢根中的氧原子与铵离子中氢原子的径向分布函数在三种不同温度下呈现明显不同,表明溶液中平均氢键数目随温度的变化明显改变．温度对磷酸二氢根中的氢原子和氧原子的结合有一定的影响,而在饱和溶液中有更多的生长基元产生．     

Structural Dependence of Electronic and Magnetic Properties of the Cr13 Cluster

A tight-binding effective potential has been employed, in conjunction with a genetic algorithm, to fully optimize the Cr₁₃ cluster geometry without imposing any symmetry constraints. The minimum energy structure of this cluster is found to be a slightly distorted icosahedron. Based on the optimized structure and three assumed geometries (icosahedron,bcc-like and fcc-like), the structural dependence of electronic and magnetic properties of the Cr₁₃ cluster is discussed by using a d-band Hubbard-like Hamiltonian in the unrestricted Hartree-Fock approximation. Results are given for the average magnetic moment and local magnetic moments. It is found that for all considered geometries the Cr₁₃ cluster exhibits antiferromagnetic behavior. Results are also given for the cohesive energy, average coordination number, and local electronic densities of states. The results indicate that the average coordination number per atom in the cluster geometry is a significant factor to affect the magnetism.Also, the local density of states is a sensitive function of geometry.     

应变效应对金属Cu表面熔化影响的分子动力学模拟

采用Mishin镶嵌原子势，通过分子动力学方法模拟了金属Cu 的(110)表面在不同应变下的熔 化行为，分析了表面熔化过程中系统结构组态和能量的变化以及固液界面迁移情况.金属Cu 的(110)表面在低于热力学熔点的温度下发生预熔化，准液体层的厚度随温度升高而增加.当 温度高于热力学熔点时，固液界面的移动速度与温度成正比，外推得到热力学熔点为1380K ，与实验结果1358K吻合良好.应变效应（包括拉伸和压缩）导致热力学熔点降低，并促进表 面预熔化进程.在相同温度条件下，准液体层的厚度随应变绝对值的增加而增大.应变效应导 致的固相自由能增加是金属Cu(110)表面热稳定性下降的主要因素，且表面应力和应变方向 的异同也会影响表面预熔化的进程. 关键词： 表面预熔化 热力学熔点 表面应力 分子动力学     

剪切应变下刃型位错的滑移机理的晶体相场模拟

针对刃型位错的滑移运动, 构建包含外力场与晶格原子密度耦合作用的体系自由能密度函数, 建立剪切应变作用体系的晶体相场模型. 模拟了双相双晶体系的位错攀移和滑移运动, 计算了位错滑移的Peierls势垒和滑移速度. 结果表明: 施加较大的剪切应变率作用, 体系能量变化为单调光滑曲线, 位错以恒定速度做连续运动, 具有刚性运动特征; 剪切应变率较小时, 体系能量变化出现周期波动特征, 位错运动是处于低速不连续运动状态, 运动出现周期“颠簸”式滑移运动, 具有黏滞运动特征; 位错启动运动, 存在临界的势垒. 位错启动攀移运动的Peierls势垒要比启动滑移Peierls势垒大几倍. 位错攀移和滑移运动特征与实验结果相符合.     

单晶铜中冲击波阵面结构的数值模拟研究

 用分子动力学方法模拟计算了在初始温度为0 K时单晶铜中的冲击波结构,相互作用势采用铜的嵌入原子势（EAM）,模拟计算结果表明即使是在初始温度为0 K的FCC晶体中,冲击波波阵面后的区域也会向平衡态演化。局域分析表明冲击波阵面后区域的压力、粒子速度、应变和温度随时间逐步变化到稳定态,在所研究的冲击波强度（约262 GPa）下,波后区域的平均压力、粒子速度、应变均在约1 ps内逐渐上升并达到稳定值。动能温度在波阵面处始终为最大值,随着冲击波的传播,波后非零温度区域逐渐扩大,不同时刻的粒子速度分布函数说明波后区域逐渐向热力学平衡态演化,并最终达到热力学平衡,进一步的分析说明局域平衡是系统向平衡态演化的基本过程。     

Motion of a helium atom through a comparable-diameter channel in the Frenkel-Kontorova model

The motion of a helium atom through a channel with a diameter comparable to the diameter of this atom is investigated. Such channels are observed in materials of the quartz type. The inclusion of the local law of momentum conservation in the analysis of the interaction between the He atom and the atoms forming the channel wall makes it possible to reduce the problem to one-dimensional motion similar to the motion of a dislocation in the Frenkel-Kontorova model. In the model proposed here, the activation energy of the complex formed by the He atom and the displacements of atoms of the channel wall is calculated. The obtained energy is expressed in terms of the shear modulus of the material forming the channel and the helium atom polarizability, which depends on the state of the helium atom.     

Vibrational properties of vacancy in bcc transition metals using embedded atom method potentials

The embedded atom method (EAM) potentials, with the universal form of the embedding function along with the Morse form of pair potential, have been employed to determine the potential parameters for three bcc transition metals: Fe, Mo, and W, by fitting to Cauchy pressure (C ₁₂???C ₄₄)/2, shear constants $G_\textrm{v} =({C_{11} -C_{12} +3C_{44}})/5$ and C ₄₄, cohesive energy and the vacancy formation energy. The obtained potential parameters are used to calculate the phonon dispersion spectra of these metals. Large discrepancies are found between the calculated results of phonon dispersion using the EAM and the experimental phonon dispersion results. Therefore, to overcome this inadequacy of the EAM model, we employ the modified embedded atom method (MEAM) in which a modified term along with the pair potential and embedding function is added in the total energy. The phonon dispersions calculated using potential parameters obtained from the MEAM show good agreement with experimental results compared to those obtained from the EAM. Using the calculated phonons, we evaluate the local density of states of the neighbours of vacancy using the Green’s function method. The local frequency spectrum of first neighbours of vacancy in Mo shows an increase at higher frequencies and a shift towards the lower frequencies whereas in Fe and W, the frequency spectrum shows a small decrease towards higher frequency and small shift towards lower frequency. For the second neighbours of vacancy in all the three metals, the local frequency spectrum is not much different from that of the host atom. The local density of states of the neighbours of the vacancy has been used to calculate the mean square displacements and the formation entropy of vacancy. The calculated mean square displacements of the first neighbours of vacancy are found to be higher than that of the host atom, whereas it is lower for the second neighbours. The calculated results of the formation entropy of the vacancy compared well with other available results.     

Rhn(n=2～20)团簇结构和磁特性

使用紧束缚近似多体势和遗传算法,计算了Rhn(n=2 ~20)团簇的基态结构.据优化结构计算了平均键长(-R) ,平均配位数(CN) ,单原子平均束缚能Eb,使用自洽的4d,5s ,5p价电子紧束缚模型,计算了单原子平均磁矩-μn和Rhn(n=15 ,17 ,18 ,19)团簇的总的平均电子态密度.结果初步揭示了小铑团簇结构、电子和磁特性之间的关系.