纳米金属力学性能的分子动力学模拟
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摘要
本文利用基于分析型嵌入原子势的分子动力学方法,模拟了体心立方和面心立方两种纳米金属材料在不同外载作用下的力学性能,还同时考虑了应变率、温度和截面尺寸对其力学性能的影响。通过对应力-应变曲线、原子位置变化图、原子能量变化曲线的研究,从微观尺度上解释了纳米材料产生的独特力学性能,拓宽了对纳米材料性能的理解。
对FCC结构的纳米Al丝的研究表明：在拉伸负载下,应力曲线可以分为弹性变形和塑性变形两个阶段。位错滑移是变形的主要原因,而原子空位的形成和扩展则造成了纳米丝的断裂。在绝对零度下,应变率对应力曲线的弹性变形阶段没有影响,而只影响塑性变形阶段。屈服强度随着应变率的升高而增大,当应变率大于1×108S-1时,纳米丝在断裂过程中出现了局域多重颈缩。温度升高,原子热运动加强,屈服强度和弹性模量降低。由于本征应力的影响,截面越小,弹性模量越低。在压缩负载下,应力曲线出现了应变强化阶段,强化值随着应变率的升高而增大；应变率对应力曲线的弹性阶段也没有影响,弹性模量和屈服强度都保持不变。与拉伸负载相比,压缩负载下的弹性模量和屈服强度要小的多,表现出明显的非对称性。
对BCC结构的纳米a-Fe的研究表明：纳米铁丝在拉伸过程中出现了滑移带,并沿<010>方向发生了延性断裂；屈服强度和断裂强度随着应变率的升高而增大,而弹性模量基本保持不变；温度的升高则使弹性模量、屈服强度和断裂强度都降低；随着截面尺寸的增大,屈服强度逐渐降低,但弹性模量和断裂强度逐渐增大。在压缩负载下,随着应变率的增大,屈服强度、弹性模量等物理量也随之增大,但相应值远大于拉伸负载。纳米丝在拉伸／压缩负载下的力学性能表现出的这种非对称性,主要是由于变形时不同滑移系发生了滑移。
纳米铁薄膜在拉伸过程中发生了沿{110}<111>方向的解理断裂。孔洞的存在对薄膜拉伸性能的影响非常明显,弹性模量、屈服强度、断裂强度都随着孔洞原子所占比例的增大而减小。其中,断裂强度降低得最为剧烈,有孔薄膜的断裂强度只是无孔薄膜断裂强度的30%。有孔薄膜的变形破坏均从孔洞处开始,随着应变的增加,孔洞处最先开始破裂,最终导致整个材料的断裂。
由于表面效应和初始应力的作用,三种结构的纳米铁材料在拉伸过程中表现出不同的变形破坏。纳米丝的变形破坏从表面的颈缩开始,逐步向内部扩展；纳米薄膜则是在表面和内部同时产生空位,互相扩展：纳米块体是从内部产生空位,然后向表面扩展。在纳米薄膜和纳米块体的拉伸过程中,还出现了应力平台,这可能与所施加的边界条件和自由表面有关。
The mechanical properties of two kinds of nano-metal under different external load were studied by molecular dynamics(MD) simulation, it's based on the analytical embedded atom potential, the effect of strain Tate、temperture、cross section size of mechanical properties were studied in detail. It explain the unique mechanical properties of nano-metal in microscopic scale by studing the strain-stress curve, atomic location map, atomic energy cure,it's also develops the insights into properties of nanometer materials.
The simulation results of face centered nano crystal aluminum wire show that:during the tensile load, dislocation slip is the main cause of the deformation and expansion of atomic vacancies are created nanowire fracture. At absolute zero temperature, the strain rate only effect the plastic deformation, the yield strength increased with the increase of strain rate. When the strain rate is greater than 1×108s-1, there will be a delocalized multiple necking during the breaking process. The yield strength and elastic modulus will decrease with the temperature increased. Due to the intrinsic stress, the smaller cross section size, the lower elastic modulus. In the compression load, the strain rate also did not affect the elastic stage, the elastic modulus and yield strength will remain the same when strain rate increased. The magnitude of the elastic modulus and yield strength is much larger in tension versus compression, it showed a significant asymmetry.
The research result of the body centered of the a-Fe nano crystals indicate that:shear band was observed and the ductile fracture was taken place along<010> direction during the stretching agenda. The yield strength and fracture strength will increases with increasing strain rate, while the elastic modulus remained unchanged; with the increasing of temperature, the elastic modulus, yield strength and fracture strength decreases; As the cross section size increased, the yield strength will decrease, the Young's modulus and fracture strength will increase correspondingly, In the compression load, with the strain rate increases, the yield strength, elastic modulus and fracture strength also increased, but much larger than the corresponding tensile load value. This asymmetry of mechanical properties is primarily due to different slip system occurred during the tension and compression yielding.
Nano-films shown a cleavage fracture during the stretching process which occurred along the {110}<111> direction. The tensile properties of nano-films is very sensitive to the presence of holes, the elastic modulus, yield strength and fracture strength decreased with the increase of the void volume fraction, especially for the fracture strength, which reduced 70%. The deformation and destruction process were occurred from the hole of the nano-iron films with a hole. As the strain increases, the holes ruptured, which resulted in the material fracture.
Due to the initial stress and surface effects, three kinds of iron nanometer materials showed different deformation mechanism during the tensile process. Nanowires deformation started from the surface of the neck, and gradually extended to the interior; nano-films is also occurred void in the surface and interior space, each extension; nano-block is generated from within the space, and then extended to the surface. In the nano-films and nano-block of the drawing process, there was even a stress plateau, which may be imposed by the boundary and free surface.
对FCC结构的纳米Al丝的研究表明：在拉伸负载下,应力曲线可以分为弹性变形和塑性变形两个阶段。位错滑移是变形的主要原因,而原子空位的形成和扩展则造成了纳米丝的断裂。在绝对零度下,应变率对应力曲线的弹性变形阶段没有影响,而只影响塑性变形阶段。屈服强度随着应变率的升高而增大,当应变率大于1×108S-1时,纳米丝在断裂过程中出现了局域多重颈缩。温度升高,原子热运动加强,屈服强度和弹性模量降低。由于本征应力的影响,截面越小,弹性模量越低。在压缩负载下,应力曲线出现了应变强化阶段,强化值随着应变率的升高而增大；应变率对应力曲线的弹性阶段也没有影响,弹性模量和屈服强度都保持不变。与拉伸负载相比,压缩负载下的弹性模量和屈服强度要小的多,表现出明显的非对称性。
对BCC结构的纳米a-Fe的研究表明：纳米铁丝在拉伸过程中出现了滑移带,并沿<010>方向发生了延性断裂；屈服强度和断裂强度随着应变率的升高而增大,而弹性模量基本保持不变；温度的升高则使弹性模量、屈服强度和断裂强度都降低；随着截面尺寸的增大,屈服强度逐渐降低,但弹性模量和断裂强度逐渐增大。在压缩负载下,随着应变率的增大,屈服强度、弹性模量等物理量也随之增大,但相应值远大于拉伸负载。纳米丝在拉伸／压缩负载下的力学性能表现出的这种非对称性,主要是由于变形时不同滑移系发生了滑移。
纳米铁薄膜在拉伸过程中发生了沿{110}<111>方向的解理断裂。孔洞的存在对薄膜拉伸性能的影响非常明显,弹性模量、屈服强度、断裂强度都随着孔洞原子所占比例的增大而减小。其中,断裂强度降低得最为剧烈,有孔薄膜的断裂强度只是无孔薄膜断裂强度的30%。有孔薄膜的变形破坏均从孔洞处开始,随着应变的增加,孔洞处最先开始破裂,最终导致整个材料的断裂。
由于表面效应和初始应力的作用,三种结构的纳米铁材料在拉伸过程中表现出不同的变形破坏。纳米丝的变形破坏从表面的颈缩开始,逐步向内部扩展；纳米薄膜则是在表面和内部同时产生空位,互相扩展：纳米块体是从内部产生空位,然后向表面扩展。在纳米薄膜和纳米块体的拉伸过程中,还出现了应力平台,这可能与所施加的边界条件和自由表面有关。
The mechanical properties of two kinds of nano-metal under different external load were studied by molecular dynamics(MD) simulation, it's based on the analytical embedded atom potential, the effect of strain Tate、temperture、cross section size of mechanical properties were studied in detail. It explain the unique mechanical properties of nano-metal in microscopic scale by studing the strain-stress curve, atomic location map, atomic energy cure,it's also develops the insights into properties of nanometer materials.
The simulation results of face centered nano crystal aluminum wire show that:during the tensile load, dislocation slip is the main cause of the deformation and expansion of atomic vacancies are created nanowire fracture. At absolute zero temperature, the strain rate only effect the plastic deformation, the yield strength increased with the increase of strain rate. When the strain rate is greater than 1×108s-1, there will be a delocalized multiple necking during the breaking process. The yield strength and elastic modulus will decrease with the temperature increased. Due to the intrinsic stress, the smaller cross section size, the lower elastic modulus. In the compression load, the strain rate also did not affect the elastic stage, the elastic modulus and yield strength will remain the same when strain rate increased. The magnitude of the elastic modulus and yield strength is much larger in tension versus compression, it showed a significant asymmetry.
The research result of the body centered of the a-Fe nano crystals indicate that:shear band was observed and the ductile fracture was taken place along<010> direction during the stretching agenda. The yield strength and fracture strength will increases with increasing strain rate, while the elastic modulus remained unchanged; with the increasing of temperature, the elastic modulus, yield strength and fracture strength decreases; As the cross section size increased, the yield strength will decrease, the Young's modulus and fracture strength will increase correspondingly, In the compression load, with the strain rate increases, the yield strength, elastic modulus and fracture strength also increased, but much larger than the corresponding tensile load value. This asymmetry of mechanical properties is primarily due to different slip system occurred during the tension and compression yielding.
Nano-films shown a cleavage fracture during the stretching process which occurred along the {110}<111> direction. The tensile properties of nano-films is very sensitive to the presence of holes, the elastic modulus, yield strength and fracture strength decreased with the increase of the void volume fraction, especially for the fracture strength, which reduced 70%. The deformation and destruction process were occurred from the hole of the nano-iron films with a hole. As the strain increases, the holes ruptured, which resulted in the material fracture.
Due to the initial stress and surface effects, three kinds of iron nanometer materials showed different deformation mechanism during the tensile process. Nanowires deformation started from the surface of the neck, and gradually extended to the interior; nano-films is also occurred void in the surface and interior space, each extension; nano-block is generated from within the space, and then extended to the surface. In the nano-films and nano-block of the drawing process, there was even a stress plateau, which may be imposed by the boundary and free surface.
引文
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