共查询到20条相似文献,搜索用时 0 毫秒
1.
结合原子间短程作用势(Brenner势)和长程作用势(Lennard-Jones势),利用分子动力学方法对各种锥角的碳纳米锥进行拉伸和压缩实验,获得其载荷-应变关系曲线、受拉/压载荷极限、应变极限和构形演变等力学特性,并与等量原子组成的碳纳米管进行比较研究.研究结果表明,等量碳原子组成的碳纳米锥的受拉/压载荷极限随着锥角的增大先是增大后减小,受拉/压应变极限则随着锥角的增大而增大.与碳纳米锥相比,等量碳原子组成的碳纳米管的受拉/压载荷极限和应变极限显得既不突出也不逊色.在受压构形演化方面,与碳纳米管丰富的径向屈曲/扭转/侧向屈曲组合形变不同,112.88°和83.62°锥角的碳纳米锥受压沿轴向完美内陷,而60.0°和38.94°锥角的碳纳米锥受压发生侧向屈曲. 相似文献
2.
纳米多孔金属拥有优异的物理、化学性能,在众多领域中极具应用前景.相关力学性能的认知是实现其功能化应用的重要基础之一.基于分子动力学模拟,以三种拓扑结构(立方体结构、金刚石结构、螺旋体结构)的纳米多孔银为对象,研究了单轴拉伸下的力学响应,探讨了拓扑结构和相对密度与其力学性能的内在联系.仿真结果表明,纳米多孔银的极限强度和杨氏模量随相对密度增大而增大的同时,还紧密地依赖于拓扑结构.其中,金刚石结构与螺旋体结构的模量随相对密度的变化趋势较为相近,而螺旋体结构中螺旋形式的孔棱在受力拉直的过程中抵抗变形,表现出相对较好的塑性.立方体结构中,孔棱分布形式单一,抵抗变形的能力较弱,模量值较低.同一相对密度下,金刚石结构的强度最大,立方体结构次之,螺旋体结构最小.金刚石结构中,交错的孔棱间形成三角骨架结构,具有一定的稳定性,表现出相对较高的强度. 相似文献
3.
The formation and mechanical properties of amorphous copper are studied using molecular dynamics simulation. The simulations of tension and shearing show that more pronounced plasticity is found under shearing, compared to tension. Apparent strain hardening and strain rate effect are observed. Interestingly, the variations of number density of atoms during deformation indicate free volume creation, especially under higher strain rate. In particular, it is found that shear induced dilatation does appear in the amorphous metal. 相似文献
4.
The formation and mechanical properties of amorphous copper are
studied using molecular dynamics simulation. The simulations of
tension and shearing show that more pronounced plasticity is found
under shearing, compared to tension. Apparent strain hardening and
strain rate effect are observed. Interestingly, the variations of
number density of atoms during deformation indicate free volume
creation, especially under higher strain rate. In particular, it is
found that shear induced dilatation does appear in the amorphous
metal. 相似文献
5.
Mechanical property and deformation mechanism of gold nanowire with non-uniform distribution of twinned boundaries:A molecular dynamics simulation study 下载免费PDF全文
《中国物理 B》2021,30(5):56101-056101
The mechanical property and deformation mechanism of twinned gold nanowire with non-uniform distribution of twinned boundaries(TBs) are studied by the molecular dynamics(MD) method. It is found that the twin boundary spacing(TBS) has a great effect on the strength and plasticity of the nanowires with uniform distribution of TBs. And the strength enhances with the decrease of TBS, while its plasticity declines. For the nanowires with non-uniform distribution of TBs, the differences in distribution among different TBSs have little effect on the Young's modulus or strength, and the compromise in strength appears. But the differences have a remarkable effect on the plasticity of twinned gold nanowire. The twinned gold nanowire with higher local symmetry ratio has better plasticity. The initial dislocations always form in the largest TBS and the fracture always appears at or near the twin boundaries adjacent to the smallest TBS. Some simulation results are consistent with the experimental results. 相似文献
6.
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
7.
The molecular dynamics simulation (MD) was carried out to investigate the mechanical properties of pristine polymethylmethacrylate (PMMA) and the composites of PMMA mixed with the silver nanoparticles (PMMA/AgNPs) at two AgNP weight fractions at 0.60 and 1.77 wt%. From the stress–strain profiles by the tensile process, it can be seen that the improvement on Young’s modulus is insignificant at these lower AgNP fractions. The tensile strength of pristine PMMA can be slightly improved by the embedded AgNPs at 1.77 wt%, because the local density and strength of PMMA in the vicinity of AgNP surface within about 8.2 Å are improved. For the temperature effect on the mechanical properties of pristine PMMA and PMMA/AgNP composite, the Young’s moduli and strength of pristine PMMA and PMMA/AgNP composite significantly decrease at temperatures of 450 and 550 K, which are close to the predicted melting temperature of pristine PMMA about 460 K. At these temperatures, the PMMA materials become more ductile and the AgNPs within the PMMA matrix display higher mobility than those at 300 K. When the tensile strain increases, the AgNPs tend to get closer and the fracture appears at the PMMA part, leading to the close values of Young’s modulus and ultimate strength for pristine PMMA and PMMA/AgNP composite at 450 and 550 K. 相似文献
8.
Physical and chemical phenomena of low-energy ion
irradiation on solid surfaces have been studied systematically for
many years, due to the wide applications in surface modification,
ion implantation and thin-film growth. Recently the bombardment of
nano-scale materials with low-energy ions gained much attention.
Comared to bulk materials, nano-scale materials show different
physical and chemical properties. In this article, we employed
molecular dynamics simulations to study the damage caused by
low-energy ion irradiation on copper nanowires. By simulating the ion
bombardment of 5 different incident energies, namely, 1~keV, 2~keV,
3~keV, 4~keV and 5~keV, we found that the sputtering yield of
the incident ion is linearly proportional to the energies of incident
ions. Low-energy impacts mainly induce surface damage to the
nanowires, and only a few bulk defects were observed. Surface
vacancies and adatoms accumulated to form defect clusters on the
surface, and their distribution are related to the type of crystal
plane, e.g. surface vacancies prefer to stay on (100) plane, while
adatoms prefer (110) plane. These results reveal that the size
effect will influence the interaction between low-energy ion and
nanowire. 相似文献
9.
Xuesong Han Yuanzhong Hu Siyuan Yu 《Applied Physics A: Materials Science & Processing》2009,95(3):899-905
Chemical mechanical polishing (CMP) technology, being the mainstream technique of acquiring global planarization and nanometer
level surface, has already become an attractive research item. In the case of CMP process, the indentation depth lies in the
range of nanometer or sub-nanometer, huge hydrostatic pressure induced in the local deformation area which makes the material
removal and surface generation process different from traditional manufacturing process. In order to investigate the physical
essence of CMP technique, the authors carry out molecular dynamics (MD) analysis of chemical mechanical polishing of a silicon
wafer. The simulation result shows that huge hydrostatic pressure is induced in the local area and leads to the silicon atom
transform from the classical diamond structure (α silicon) to metal structure (β silicon). This important factor results in the ductile fracture of silicon and then in the acquisition of a super-smooth
surface. 相似文献
10.
Reverse non-equilibrium molecular dynamics was applied for the calculation of the viscosity for different chain lengths. Each chain consisted of m tangent spherical sites, where m was 1, 2, 4, 8 or 16, respectively. From these results, shear thinning was observed at high shear rates. The normal stress forces were also estimated via the calculation of the total stress tensor, and they were related to the shear thinning effect depending on the length of the chain. Furthermore, a power law equation was used to fit the rheological curves of each chain, making possible the calculation of the viscoelasticity as a function of the sites involved in the chains. 相似文献
11.
Influences of different factors on the torsion properties of single crystal copper nanowire are studied by molecular dynamics method. The length, torsional rate, and temperature of the nanowire are discussed at the elastic-plastic critical point. According to the average potential energy curve and shear stress curve, the elastic-plastic critical angle is determined. Also, the dislocation at elastoplastic critical points is analyzed. The simulation results show that the single crystal copper nanowire can be strengthened by lengthening the model, decreasing the torsional rate, and lowering the temperature. Moreover, atoms move violently and dislocation is more likely to occur with a higher temperature. This work mainly describes the mechanical behavior of the model under different states. 相似文献
12.
《Journal of Physics and Chemistry of Solids》2003,64(8):1279-1283
The tensile and fatigue behavior of nanoscale copper at various temperatures has been analyzed using molecular dynamics simulation. The stress–strain curve for nanoscale copper was obtained first and then the Young's modulus of the material was determined. The modulus was larger than that obtained by previous studies and decreased with increasing temperature. From the fatigue test, the cyclic stress–number of cycles curve was obtained and the stress increased with increasing temperature. Furthermore, the ductile fracture configuration was observed in the fatigue testing process under the lower applied stress. It was also observed that nanoscale copper appears to have a fatigue limit of 105 cycles. 相似文献
13.
采用分子动力学模拟方法, 研究了金纳米管沿不同晶向拉伸与压缩载荷下的力学性能, 并分析了金纳米管的半径对其力学行为的影响. 在模拟计算中, 采用镶嵌原子势描述金原子之间的相互作用. 模拟结果表明, 在拉伸及压缩过程中, 不同晶向的金纳米管力学性能相差较大, 在拉伸和压缩载荷下金纳米管<110>向的屈服强度最大; 在三个晶向<100>, <110>, <111>的金纳米管中, <100>晶向的金纳米管其屈服强度和杨氏模量都远远小于其他晶向. 研究结果还发现, 当纳米管的半径小于3.0 nm时, 金纳米管的屈服强度没有大的变化, 而当半径大于3.0 nm后, 随着半径的增大, 其屈服强度明显降低.
关键词:
分子动力学模拟
金纳米管
力学性能 相似文献
14.
Nanowires show amazing mechanical properties with respect to their bulk counterpart owing to their very high specific surface and/or interface area and, thus, are widely studied among several researchers. But it is difficult to study the mechanical properties of nanowires at atomistic level, and computational tools provide the required solution. Molecular dynamics simulation studies were carried out in this work to evaluate the mechanical properties of single crystal silver nanowire subjected to tensile deformation under varying wire diameter (4–14 nm), test temperature (100–500 K), and strain velocity (1–6 Å/ps). The simulation were carried out in analogous to real experiment, and the engineering stress and strain were calculated from the simulation result of load and displacement data. The mechanical properties like yield strength and Young’s modulus were calculated from the engineering stress-strain curve. The effect of different test parameters like wire diameter, equilibration temperature, and strain velocity on the mechanical properties were also thoroughly investigated. The result shows that single crystal silver nanowire shows excellent mechanical properties and, thus, can be used as a reinforcing agent to develop ultra-high strength advanced materials for defense and aerospace applications. 相似文献
15.
Structural and thermal stabilities of Au@Ag core-shell nanoparticles and their arrays:A molecular dynamics simulation 下载免费PDF全文
Thermal stability of core-shell nanoparticles(CSNPs)is crucial to their fabrication processes,chemical and physical properties,and applications.Here we systematically investigate the structural and thermal stabilities of single Au@Ag CSNPs with different sizes and their arrays by means of all-atom molecular dynamics simulations.The formation energies of all Au@Ag CSNPs we reported are all negative,indicating that Au@Ag CSNPs are energetically favorable to be formed.For Au@Ag CSNPs with the same core size,their melting points increase with increasing shell thickness.If we keep the shell thickness unchanged,the melting points increase as the core sizes increase except for the CSNP with the smallest core size and a bilayer Ag shell.The melting points of Au@Ag CSNPs show a feature of non-monotonicity with increasing core size at a fixed NP size.Further simulations on the Au@Ag CSNP arrays with 923 atoms reveal that their melting points decrease dramatically compared with single Au@Ag CSNPs.We find that the premelting processes start from the surface region for both the single NPs and their arrays. 相似文献
16.
Te-Hua Fang Chien-Hung Liu Siu-Tsen Shen S.D. Prior Liang-Wen Ji Jia-Hung Wu 《Applied Physics A: Materials Science & Processing》2008,90(4):753-758
Molecular dynamics simulations are performed to study the plastic deformation, stress and chip formation of scratched multi-layered
films. The results showed that stick–slip and work-hardening behaviors were observed during the scratching process. There
was a pile-up of amorphous disordered debris atoms and shear rupture ahead of the probe and a clear side-flow on the lateral
sides of the probe when the probe moved forward. Both the plastic energy and the adhesion increased with an increase in the
scratching depth. The glide band of the interface was on the {111}〈110〉 slip system with a maximum width of the glide band
of about 1 nm. The strain energy stored in the deformed structure caused a higher stress region in the material in front of
the tool edge, with a maximum stress of about 10 GPa. In addition, the mechanical response and thermal softness phenomenon
are discussed.
PACS 02.70.Ns; 46.55.+d; 47.11.Mn; 91.55.Ax; 62.40.+i 相似文献
17.
Esmaeil Dastjerdy Rahim Ghayour Hojjat Sarvari 《Central European Journal of Physics》2011,9(2):472-481
In order to investigate the specifications of nanoscale transistors, we have used a three dimensional (3D) quantum mechanical approach to simulate square cross section silicon nanowire (SNW) MOSFETs. A three dimensional simulation of silicon nanowire MOSFET based on self consistent solution of Poisson-Schrödinger equations is implemented. The quantum mechanical transport model of this work uses the non-equilibrium Green’s function (NEGF) formalism. First, we simulate a double-gate (DG) silicon nanowire MOSFET and compare the results with those obtained from nanoMOS simulation. We understand that when the transverse dimension of a DG nanowire is reduced to a few nanometers, quantum confinement in that direction becomes important and 3D Schrödinger equation must be solved. Second, we simulate gate-all-around (GAA) silicon nanowire MOSFETs with different shapes of gate. We have investigated GAA-SNW-MOSFET with an octagonal gate around the wire and found out it is more suitable than a conventional GAA MOSFET for its more I on /I off , less Drain-Induced-Barrier-Lowering (DIBL) and less subthreshold slope. 相似文献
18.
Investigation of mechanical properties of twin gold crystal nanowires under uniaxial load by molecular dynamics method 下载免费PDF全文
Twin gold crystal nanowires, whose loading direction is parallel to the twin boundary orientation, are simulated.We calculate the nanowires under tensile or compressive loads, different length nanowires, and different twin boundary nanowires respectively. The Young modulus of nanowires under compressive load is about twice that under tensile load.The compressive properties of twin gold nanowires are superior to their tensile properties. For different length nanowires,there is a critical value of length with respect to the mechanical properties. When the length of nanowire is greater than the critical value, its mechanical properties are sensitive to length. The twin boundary spacing hardly affects the mechanical properties. 相似文献
19.
《Physics letters. A》2020,384(30):126784
The newly discovered two-dimensional phosphorene suffers low stretchability which limits its application in flexible devices. Herein we employ kirigami technique to overcome this limitation. Molecular dynamics simulation is employed to investigate the mechanical properties of kirigami-phosphorene under shear and tensile loadings. Our simulation results show that loading type, intrinsic structural anisotropy, and the height of middle cuts are three key factors that govern the mechanical response of kirigami-phosphorene. Under the tensile loading along the armchair direction, phosphorene exhibits a considerable increase in its tensile strain. By contrast, phosphorene is too weak to stand any structural modification induced by kirigami in the zigzag direction. Under shear loading, there is merely no improvement in the shear properties of kirigami-phosphorene. Our results demonstrate the prospective applications of kirigami-phosphorene along the armchair direction in modern wearable, and stretchable electronics and optoelectronics devices. 相似文献
20.
AbstractMolecular dynamics simulations have been performed to study the mechanical properties of a columnar nanocrystalline copper with a mean grain size between 9.0 and 24 nm. A melting–cooling method has been used to generate the initial samples: this method produces realistic samples that contain defects inside the grains such as dislocations and vacancies. The results of uniaxial tensile tests applied to these samples reveal the presence of a critical mean grain size between 16 and 20 nm, for which there is an inversion of the conventional Hall–Petch relation. The principal mechanisms of deformation present in the samples correspond to a combination of dislocations and grain boundary sliding. In addition, this analysis shows the presence of sliding planes generated by the motion of perfect edge dislocations that are absorbed by grain boundaries. It is the initial defects present inside the grains that lead to this mechanism of deformation. An analysis of the atomic configurations further shows that nucleation and propagation of cracks are localised on the grain boundaries especially on the triple grains junctions. 相似文献