Effects Analysis on the Mechanical Properties of Nanocrystalline Materials

Nanocrystalline materials are characterized by a typical grain size from 1 to 100nm. In order to study the nanocrystalline properties of nanocrystalline materials, we chose nanocrystalline coppers as the research object. The uniaxial tensile deformation of computer produced nanocrystalline coppers is simulated by using molecular dynamics with Finnis-Sinclair potential. The mean grain size of simulated nanocrystalline coppers is varied within the 5.38 to 1.79 nm range. The strength, Young's modulus and stress-strain are strongly depended on the grain size and nanocrystalline structure. The simulated nanocrystalline coppers show a reverse Hall-Petch effect.

The Influence of Grain Size and Temperature on the mechanical Deformation of Nanocrystalline Materials: Molecular Dynamics Simulation

Nanocrystalline (nc) materials are characterized by a typical grain size of 1-100nm. The uniaxial tensile deformation of computer-generated nc samples, with several average grain sizes ranging from 5.38 to 1.79nm, is simulated by using molecular dynamics with the Finnis-Sinclair potential. The influence of grain size and temperature on the mechanical deformation is studied in this paper. The simulated nc samples show a reverse Hall-Petch effect. Grain boundary sliding and motion, as well as grain rotation are mainly responsible for the plastic deformation. At low temperatures, partial dislocation activities play a minor role during the deformation. This role begins to occur at the strain of 5%, and is progressively remarkable with increasing average grain size. However, at elevated temperatures no dislocation activity is detected, and the diffusion of grain boundaries may come into play.

Molecular Dynamics Simulation of Microstructure of Nanocrystalline Copper

The microstructure of computer generated nanocrystalline coppers is simulated by using molecular dynamics with the Finnis-Sinclair potential, analysed by means of radial distribution functions, coordination number, atomic energy and local crystalline order. The influence of the grain size on the nanocrystalline structure is studied. The results reveal that as the grain size is reduced, the grain boundary shows no significant structural difference, but the grain interior becomes more disordered, and their structural difference diminishes gradually; however, the density and the atomic average energy of the grain boundary present different tendencies from those of the grain interior.

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.

纳米晶体微观结构与力学性质的分子动力学模拟

纳米晶体材料是由尺度在1-100nm的微小颗粒组成的体系.该文应用分子动力学结合Finnis-Sinclair多体势函数模拟了纳米晶铜的微观结构和单向拉伸变形,以及纳米铜晶粒的结构与扩散性质,并采用了局部晶序分析、晶向分布函数等多种手段,对它们的结构进行了分析.研究了晶粒尺寸的变化对它们的影响.对纳米晶铜的微观结构的模拟表明：随着晶粒尺寸的减小,纳米晶体的晶界结构变化并不明显,而晶粒内部的晶格畸变加剧,导致其结构的无序度明显增加,并且晶粒内部结构和晶界结构的差别也越来越小;晶粒内部的原子的平均能量明显升高,但界面原子的平均能量变化很小.由于受晶格畸变和晶界比例增加的影响,纳米晶体的密度小于单晶的密度.对纳米晶粒的结构与扩散性质进行了分子动力学模拟的结果显示：随着晶粒尺寸的减小,晶粒表面层包含的原子比例迅速增加,表面层的原子平均能量上升,而晶粒内部的保持不变,但不仍然要高于相应单晶体的值,而表面层的厚度基本为一常数.纳米晶粒的扩散系数随着它的尺寸的增加而迅速减小,虽现指数衰减关系.这种减小主要是由于晶粒的表面层原子比例的减小和这些原子的能量降低有关.表面原子的扩散在晶粒的扩散中占主导的地位.

Analysis of high wheat yields in Northwest China

Grain yields of over 14 Mg ha(-1) were reported in 1978 for spring wheat (Triticum aestivum L.) grown in Northwest China. Understanding the circumstances under which this record yield was achieved may be useful in defining the key factors that lead to high grain yields and in determining the limits to wheat yield. A relatively simple, mechanistic model was used in an effort to simulate the record yield. The model was used as a framework in which various crop traits could be adjusted to match the observed crop growth. The weather that was characterized by cool temperatures and high levels of solar radiation, proved to be especially important in allowing a full-season crop to achieve record yields. Variables defining plant development in the model also had to be set to describe the high yielding cultivar grown in China. Leaf development was defined by the length of a phyllochron, which was set equal to 78 TU (thermal units, base temperature equal to 0 degrees C) based on independent data. The description of grain fill had to be defined to match simulation results with the observations. Two variables, length of the grain-fill period and the grain growth rate, were set in response to the unique traits of this cultivar and the low temperatures during grain development. These simulations led to important suggestions for examining the interaction between cool temperature regimes and developmental traits of wheat cultivars. (C) 1997 Published by Elsevier Science Ltd.