共查询到20条相似文献,搜索用时 125 毫秒
1.
用分子动力学方法模拟了单晶铁(Fe)在一定初始温度下冲击相变(α相→ε相)的微观过程,结果显示温度会导致冲击相变压力阈值降低.基于此微观过程,对加卸载波系的传播规律进行了相应计算和分析,结果表明在卸载过程中逆相变波(ε相→α相)相对于波前以当地纵波声速传播,而相对波后以亚声速传播,这可由卸载压力-密度曲线给出相应解释;计算了不同初态的卸载压力-密度状态曲线,并给出了逆相变带的分布,其分布规律显示了卸载过程逆相变的滞后现象.
关键词:
分子动力学
多体势
冲击波
相变 相似文献
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采用分子动力学方法,模拟了不同加载速度、不同温度下单晶ZnO、TiO_2纳米线的拉伸破坏过程.通过模拟结果,对比、分析了两种单晶金属氧化物纳米线拉伸力学特性的差异.研究表明,1)ZnO纳米线的断裂机制为:表面微裂纹-微孔-微裂纹与微孔贯穿-断裂,而TiO_2纳米线的断裂机制为:局部屈服-颈缩-断裂;2)TiO_2纳米线的承载能力优于ZnO纳米线,而承受变形的能力劣于ZnO纳米线;3)温度较低的情况下,纳米线的抗拉性能较好;加载速度越高,纳米线的抗载性能越好,而抗变形能力越差. 相似文献
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利用分子动力学方法, 对本课题组率先采用金属催化的气相合成法制备出的高纯度单晶钨纳米线进行拉伸变形数值模拟, 通过分析拉伸应力-应变全曲线及其微观变形结构, 揭示出单晶钨纳米线的拉伸变形特征及微观破坏机理. 结果表明: 单晶钨纳米线的应力-应变全曲线可分为弹性阶段、损伤阶段、相变阶段、强化阶段、 破坏阶段等五个阶段, 其中相变是单晶钨纳米线材料强化的重要原因; 首次应力突降是由于局部原子产生了位错、孪生等不可逆变化所致; 第二次应力突降是发生相变的材料得到强化后, 当局部原子再次产生位错导致原子晶格结构彻底破坏而形成裂口、且裂口不断发展成颈缩区时, 材料最终失去承载能力而断裂. 计算模拟得到的单晶钨纳米线弹性模量值与实测值符合较好.
关键词:
分子动力学
应力应变曲线
微观机理
单晶钨纳米线 相似文献
4.
冲击载荷下延性材料的损伤是材料中微空洞的产生和长大演化的结果.利用分子动力学模拟 方法对延性金属单晶铜中单个空洞在动态加载下的演化发展进行了研究,得到了空洞增长过 程中的应力分布及空洞增长演化随冲击强度变化的规律.模拟结果表明,动态加载下的前期 压缩过程对后期拉伸应力场作用下的空洞增长演化特征有不可忽视的影响,微空洞增长的阈 值则与单晶实验中层裂强度随拉伸应力作用时间减少而增加的趋势相一致.
关键词:
层裂
分子动力学
动态加载
空洞 相似文献
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刘光勇 《工程物理研究院科技年报》2003,(1):160-161
固体的断裂过程贯通宏、细、微观多个层次尺度,涉及固体力学、材料科学与物理学等领域。细观破坏过程的4种基本构元(孔洞、微裂纹、界面失效、变形局部化等)的起源和演化描述必须在微(纳)观尺度才能完全阐明。从原子尺度运用分子动力学技术模拟纳米单晶铜薄膜中孔洞在拉伸作用下的力学行为和动态断裂过程。 相似文献
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刘光勇 《原子与分子物理学报》2004,21(Z1):377-379
用分子动力学方法模拟了拉伸状态下纳米单晶铜中孔洞的力学行为.通过与无孔纳米单晶铜块体弹性性能的比较,可知小孔使纳米单晶铜的弹性模量显著下降.弹性阶段,有孔单晶铜中无位错产生;超过其弹性极限后,位错线从四周向有孔单晶铜内部发射,位错滑移为其主要变形机制. 相似文献
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应用嵌入原子势(EAM)和分子动力学方法对纳米单晶铝杆在外载荷作用下的原子滑移、位错等形变行为做了一些现象分析和研究.研究发现在势能曲线有明显抖动的地方对应的时间步刚好有滑移产生,说明滑移机制在纳米铝杆塑性变形过程中起着非常重要的作用. 相似文献
11.
Aleksandar Donev Alejandro L. Garcia Berni J. Alder 《Journal of computational physics》2008,227(4):2644-2665
A novel Stochastic Event-Driven Molecular Dynamics (SEDMD) algorithm is developed for the simulation of polymer chains suspended in a solvent. SEDMD combines event-driven molecular dynamics (EDMD) with the Direct Simulation Monte Carlo (DSMC) method. The polymers are represented as chains of hard-spheres tethered by square wells and interact with the solvent particles with hard-core potentials. The algorithm uses EDMD for the simulation of the polymer chain and the interactions between the chain beads and the surrounding solvent particles. The interactions between the solvent particles themselves are not treated deterministically as in EDMD, rather, the momentum and energy exchange in the solvent is determined stochastically using DSMC. The coupling between the solvent and the solute is consistently represented at the particle level retaining hydrodynamic interactions and thermodynamic fluctuations. However, unlike full MD simulations of both the solvent and the solute, in SEDMD the spatial structure of the solvent is ignored. The SEDMD algorithm is described in detail and applied to the study of the dynamics of a polymer chain tethered to a hard-wall subjected to uniform shear. SEDMD closely reproduces results obtained using traditional EDMD simulations with two orders of magnitude greater efficiency. Results question the existence of periodic (cycling) motion of the polymer chain. 相似文献
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We discuss a dynamical technique for sampling the canonical measure in molecular dynamics. We present a method that generalizes
a recently proposed scheme (Samoletov et al., J. Stat. Phys. 128:1321–1336, 2007), and which controls temperature by use of a device similar to that of Nosé dynamics, but adds random noise to improve ergodicity.
In contrast to Langevin dynamics, where noise is added directly to each physical degree of freedom, the new scheme relies
on an indirect coupling to a single Brownian particle. For a model with harmonic potentials, we show under a mild non-resonance
assumption that we can recover the canonical distribution. In spite of its stochastic nature, experiments suggest that it
introduces a relatively weak perturbative effect on the physical dynamics, as measured by perturbation of temporal autocorrelation
functions. The kinetic energy is well controlled even in the early stages of a simulation. 相似文献
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We study tunneling dynamics of atomic group in two-species molecular Bose-Einstein condensates. It is shown that the tunneling of the atom group depends on not only the tunneling coupling constant between the atomic pair molecular condensate and the three-atomic group molecular condensate, but also the inter-molecular nonlinear interactions and the initial number of atoms in these condensates. It is discovered that besides oscillating tunneling current between the atomic pair molecular condensate and the three-atomic group molecular condensate, the nonlinear atomic group tunneling dynamics sustains a self-maintained population imbalance: a macroscopic quantum self-trapping effect. 相似文献
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CHEN Chang-Yong 《理论物理通讯》2004,41(4):547-552
Tunneling dynamics of multi-atomic molecules between atomic and multi-atomic molecular Bose-Einstein condensates with Feshbach resonance is investigated.It is indicated that the tunneling in the two Bose-Einstein condensates depends on not only the inter-atomic-molecular nonlinear interactions and the initial number of atoms in these condensates,but also the tunneling coupling between the atomic condensate and the multi-atomic molecular condensate.It is discovered that besides oscillating tunneling current between the atomic condensate and the multi-atomic molecular condensate,the nonlinear multi-atomic molecular tunneling dynamics sustains a self-locked population imbalance:a macroscopic quantum self-trapping effect.The influence of de-coherence caused by non-condensate atoms on the tunneling dynamics is studied.It is shown that de-coherence suppresses the multi-atomic molecular tunneling.Moreover,the conception of the molecular Bose-Einstein condensate,which is different from the conventional single-atomic Bose-Einstein condensate,is specially emphasized in this paper. 相似文献
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Multiscale particle dynamics in nanoimprint process 总被引:1,自引:0,他引:1
A multiscale particle method for coupling continuum and molecular models is described. In this method, the continuum model
was assumed to be a lattice form and can be applied in non-characteristic areas or far-away regions from the large deformations
to save computational time. Defining a series of critical energies for different lattice sizes is convenient for lattice refinement.
In the thermal equilibrium case, the efficiency is around six times higher than that of a classical molecular dynamics (MD)
simulation; in addition, great numerical precision is achieved. To test the connection at the molecular/continuum interface,
a large-deformation case was studied in a nanoimprinting process. The results were compared with the MD simulation and it
was found that the deviation could be reduced through a moderate adjustment of the critical energy in the lattices. This is
good evidence that this method is a seamless treatment technology.
PACS 02.70.Ns; 81.07.Lk; 81.16.Rf; 81.16.Nd; 62.25.-g 相似文献
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Physics of Atomic Nuclei - The molecular dynamics method was used for simulation of thermal decomposition of hydrogen molecules. As a test substances, we used liquid hydrogen. Interaction between... 相似文献
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粗粒化模型通过简化原子性质以及原子间的相互作用实现生物大分子长时间尺度的分子动力学模拟. 深度学习通过模拟人类的认知过程实现海量数据的准确分类和回归过程. 本论文将这两种技术进行融合,利用基于深度学习的粗粒化分子动力学模拟技术研究分子在不同状态之间的变化过程,并提出基于TorchMD的分子动力学模拟的分析框架. 在本工作中,MFDP聚类算法被用于在三维的CV变量空间中进行聚类,并确定分子的若干主要状态,在完成聚类的同时,给出各类中的代表分子构象,并给出类之间的分子构象. 这为后续利用String算法分析分子在不同状态间的转换路径打下基础. 通过String算法,迭代搜索得到分子在不同状态之间的变化路径以及对应的势能变化曲线. 通过与已有文献的结果进行对比,验证了基于TorchMD的粗粒化分子动力学模拟的理论框架可以在相对较短的时间尺度里研究分子的变化过程. 相似文献