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A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case 广义梯度近似的关键比较回顾:Fe3Al基态作为一个测试案例
4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-11-13 DOI: 10.1088/1361-651x/ad084c
Monika Vsianska, Martin Friák, Mojmir Sob
Abstract Quantum-mechanical calculations have become an indispensable tool for computational materials science due to their unprecedented versatility and reliability. Focusing specifically on the Density Functional Theory (DFT), the reliability of its numerous implementations was tested and verified mostly for pure elements. An extensive testing of binaries, ternaries and more-component phases is still rather rare due to a vast configurational space that is nearly infinite already for binaries. Importantly, there are well known cases of theoretical predictions contradicting experiments. In this paper, we analyze the failure of theory to reproduce correctly the ground state of the Fe 3 Al intermetallic compound. Namely, most exchange-correlation (xc) energies within the generalized gradient approximation (GGA) predict this material in the L1 2 structure instead of the experimentally found D0 3 structure. We test the performance of 36 combinations of 6 different GGA parametrizations and 6 different Fe and Al potentials. These combinations are evaluated employing a multi-dimensional multi-criteria descriptor { Δ E , a , { μ F e }, { C ij }} consisting of fundamental thermodynamic properties (energy difference Δ E between the D0 3 and L1 2 structures), a structural aspect (lattice parameter a ), electronic-structure related magnetic properties (local magnetic moments of Fe atoms { μ F e }) and elastic properties (a complete set of second-order elastic constants { C ij }). Considering the thermodynamic stability as the most critical aspect, we identify the Perdew–Wang (1991) GGA xc-functional parametrization as the optimum for describing the electronic structure of the Fe 3 Al compound.
摘要量子力学计算以其前所未有的通用性和可靠性,已成为计算材料科学不可缺少的工具。特别关注密度泛函理论(DFT),其众多实现的可靠性主要是针对纯元素进行了测试和验证。对二进制、三元和多组件阶段的广泛测试仍然相当罕见,因为对于二进制来说,巨大的配置空间几乎已经是无限的。重要的是,有一些众所周知的理论预测与实验相矛盾的案例。本文分析了理论不能正确再现铁铝金属间化合物基态的缺陷。也就是说,在广义梯度近似(GGA)中,大多数交换相关(xc)能量预测该材料为L1 2结构,而不是实验发现的D0 3结构。我们测试了6种不同的GGA参数和6种不同的Fe和Al电位的36种组合的性能。这些组合评估采用多维多标准描述符{ΔE, a,{μF E }, { C ij}}组成的基本热力学性质(能量差ΔE L1 D0 3和2之间的结构),结构方面(晶格参数),电子结构相关的磁性(本地铁原子的磁矩{μF E})和弹性属性(一套完整的二阶弹性常数C ij{})。考虑到热力学稳定性是最关键的方面,我们确定Perdew-Wang (1991) GGA xc功能参数化是描述fe3al化合物电子结构的最佳方法。
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引用次数: 0
Nanowire Breakup via a Morphological Instability Enhanced by Surface Electromigration 表面电迁移增强的形态不稳定性导致纳米线断裂
4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-11-10 DOI: 10.1088/1361-651x/ad0b8b
Mikhail Khenner
Abstract Using a recent continuum model of a single-crystal nanowire morphological evolution in the applied axial electric field, an axisymmetric evolution of a microscopically rough nanowire surface is computed. Morphological evolution results in a wire breakup into a cylindrical segments (particles). Breakup time and the number of particles are characterized for various levels of the radial and axial surface roughness. It is shown that electromigration and larger surface roughness lead to a shorter breakup time and the increased number of particles.&#xD;
摘要利用最近建立的轴向电场作用下单晶纳米线形态演化的连续介质模型,计算了微观粗糙纳米线表面的轴对称演化。形态进化导致金属丝分裂成圆柱形的片段(颗粒)。在径向和轴向表面粗糙度不同的情况下,破碎时间和颗粒数量也不同。结果表明,电迁移和较大的表面粗糙度导致破碎时间缩短和颗粒数量增加。
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引用次数: 0
Molecular dynamics simulation of the heterostructure of the CoCrFeMnNi high entropy alloy under an impact load 冲击载荷作用下CoCrFeMnNi高熵合金异质结构的分子动力学模拟
4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-11-10 DOI: 10.1088/1361-651x/ad084d
Xiang Chen, Lei Liu, Rongjian Gao, Sheng Lu, Tao Fu
Abstract There have been numerous experimental studies conducted on the CoCrFeMnNi high entropy alloys (HEAs) at the macroscopic level. However, it is challenging to quantitatively analyze the shock behavior of the HEAs from a microscopic level through experiments. In this study, we construct single-crystal, twin-crystal, multilayer, hole, and two-phase structures of the CoCrFeMnNi HEAs using the molecular dynamics method. The effects of impact loading on the microscopic level are investigated for CoCrFeMnNi HEAs with different structures. By analyzing the evolution of their microstructure and the changes in physical parameters, the response laws and propagation characteristics of shock waves in various heterogeneous of CoCrFeMnNi HEAs are revealed at the atomic scale.
在宏观层面上对CoCrFeMnNi高熵合金(HEAs)进行了大量的实验研究。然而,通过实验从微观层面定量分析HEAs的冲击行为是一项挑战。在本研究中,我们利用分子动力学方法构建了CoCrFeMnNi HEAs的单晶、双晶、多层、空穴和两相结构。研究了冲击载荷对不同结构CoCrFeMnNi HEAs的微观影响。通过分析其微观结构的演变和物理参数的变化,揭示了不同异质CoCrFeMnNi HEAs中激波在原子尺度上的响应规律和传播特性。
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引用次数: 0
Simulation of intragranular plastic deformation localization in FCC polycrystals by Discrete Dislocation Dynamics 离散位错动力学模拟FCC多晶晶内塑性变形局部化
4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-11-10 DOI: 10.1088/1361-651x/ad02b0
Baptiste Joste, Benoit Devincre, Riccardo Gatti, Henry Proudhon
Abstract Strain localization mechanisms taking place in polycrystal grains are investigated using Discrete Dislocation Dynamics (DDDs) simulations. First, elastic Finite Element Method simulations are used to calculate the intragranular stress distribution linked to strain incompatibilities between grains. Many configurations are tested to evaluate the stress heterogeneity and constitute a database for DDD simulations. From the analysis of these microstructures, a criterion is proposed to identify the grains where the emergence of the localization of the deformation is the most likely. Then, DDD simulations are used to explore the plastic strain localization phenomenon at the grain scale. Those simulations show that stress concentrations close to a polycrystal quadruple node can play a fundamental role in plastic strain localization. This work paves the way for future investigations to be made thanks to DDD simulations regarding slip band initiation and strain relaxation phenomena.
摘要采用离散位错动力学(DDDs)模拟方法研究了多晶中应变局部化机制。首先,采用弹性有限元法模拟计算了与晶粒间应变不相容相关的晶内应力分布。测试了许多配置以评估应力非均质性,并构成了DDD模拟的数据库。通过对这些微观组织的分析,提出了一种识别最可能出现局部变形的晶粒的准则。然后,采用DDD模拟方法探讨了晶粒尺度上的塑性应变局部化现象。这些模拟结果表明,靠近多晶四节点的应力集中对塑性应变局部化起着重要作用。这项工作为未来的研究铺平了道路,这要感谢关于滑移带起始和应变松弛现象的DDD模拟。
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引用次数: 0
Investigation on edge defect characteristics and electronic transport characteristics of graphene nano cutting 石墨烯纳米切割边缘缺陷特征及电子输运特性研究
4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-11-07 DOI: 10.1088/1361-651x/ad0a41
Meiling Tang, Zewei Yuan, Jingting Sun, Xiaohan Sun, Yan He, Xinbo Zhou
Abstract The effects of cutting crystal direction and speed on edge morphology, defects and electron transport characteristics were studied by molecular dynamics from the distribution state of defect atoms, the number of defect atoms, radial distribution function and anisotropy factor. The edge defects of zigzag graphene nanoribbons were extracted, and the difficulty of forming different kinds of defects and the influence of different defects on band gap were studied by density functional theory. The results indicate that cutting graphene along the [010] (zigzag) direction has a smaller anisotropy factor and smoother cutting. The obtained graphene nanoribbons have fewer defects and good edge quality. And the higher the cutting speed, the fewer defects and the smaller the anisotropy factor of the graphene nanoribbons formed, resulting in smaller damage. The typical defects at the edges include 5-8-5 defect (double-vacancy defect), 5-9SV defect (single-vacancy defect), SW (stone wales) defect, chain defect, crack defect and hole defect. Relationship between forming energy of different types of defects: crack defect > chain defect > SW defect > 5-9SV defect > 5-8-5 defect > hole defect. Hole defect is the most difficult to form. The band gap width of the cut edge containing defects is smaller than that of the perfect graphene nanoribbon, resulting in the increase of the conductivity of the graphene nanoribbon in the direction of metal characteristics. The presence of defects can open the band gap with of intrinsic graphene.
摘要:采用分子动力学方法,从缺陷原子分布状态、缺陷原子数量、径向分布函数和各向异性因子等方面研究了切割晶体方向和速度对边缘形貌、缺陷和电子输运特性的影响。提取了锯齿形石墨烯纳米带的边缘缺陷,利用密度泛函理论研究了不同缺陷形成的难易程度以及不同缺陷对带隙的影响。结果表明,沿[010](之字形)方向切削石墨烯具有更小的各向异性因子和更平滑的切削。所得石墨烯纳米带缺陷少,边缘质量好。切削速度越高,石墨烯纳米带的缺陷越少,形成的各向异性因子越小,损伤越小。边缘的典型缺陷有5-8-5缺陷(双空位缺陷)、5-9SV缺陷(单空位缺陷)、SW缺陷、链缺陷、裂纹缺陷和孔洞缺陷。不同类型缺陷形成能量的关系:裂纹缺陷>链条缺陷>SW缺陷>5-9SV缺陷>5-8-5缺陷>孔缺陷。孔缺陷是最难形成的。含有缺陷的切割边缘的带隙宽度小于完美石墨烯纳米带的带隙宽度,导致石墨烯纳米带在金属特性方向上的电导率增加。缺陷的存在可以打开带隙与本征石墨烯。
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引用次数: 0
From Electron Tomography of Dislocations to Field Dislocation Mechanics: Application to Olivine 从位错电子断层成像到场位错力学:在橄榄石上的应用
4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-11-07 DOI: 10.1088/1361-651x/ad0a42
Timmo Weidner, Vincent Taupin, Sylvie Demouchy, Karine Gouriet, Antoine Guitton, Patrick Cordier, Alexandre MUSSI
Abstract We propose a new procedure to extract information from electron tomography and use them as an input in a field dislocation mechanics. Dislocation electron tomography is an experimental technique that provides three-dimensional information on dislocation lines and Burgers vectors within a thin foil. The characterized 3D dislocation lines are used to construct the spatial distribution of the equivalent Nye dislocation density tensor. The model dislocation lattice incompatibility equation and stress balance equation are solved with a spectral code based on fast Fourier transform algorithms. As an output of the model, one obtains the three-dimensional distribution of mechanical fields, such as strains, rotations, stresses, resolved shear stresses and energy, inside the material. To assess the potential of the method, we consider two regions from a previously compressed olivine sample. Our results reveal significant local variations in local stress fields and resolved shear stresses in various slip systems, which can impact the strong plastic anisotropy of olivine and the activation of different dislocation slip systems. It also evidences the built-up of kinematic hardening down to the nanometre scale.
摘要:我们提出了一种从电子断层扫描中提取信息的新方法,并将其作为场位错力学的输入。位错电子断层扫描是一种实验技术,提供三维信息的位错线和伯格矢量在薄箔。利用表征的三维位错线来构造等效奈位错密度张量的空间分布。采用基于快速傅立叶变换算法的谱码求解模型位错、晶格不相容方程和应力平衡方程。作为模型的输出,可以得到材料内部的力学场的三维分布,如应变、旋转、应力、分解剪应力和能量。为了评估该方法的潜力,我们考虑了先前压缩橄榄石样品的两个区域。我们的研究结果表明,在不同的滑移体系中,局部应力场和分解剪应力的显著局部变化会影响橄榄石的强塑性各向异性和不同位错滑移体系的激活。它还证明了运动硬化的积累,直至纳米尺度。
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引用次数: 0
A Probabilistic-Phase Field Model for the Fracture of Brittle Materials 脆性材料断裂的概率相场模型
4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-11-06 DOI: 10.1088/1361-651x/ad09ea
MOHAMMAD A ALABDULLAH, Nasr M Ghoniem
Abstract We develop a computational method to determine the failure probability of brittle materials under general mechanical loading conditions. The method is a combination of two parts: (1) numerical simulations of materials with multiple cracks using phase field theory, where the complete fracture process is viewed as ”damage percolation” along critical paths or clusters of cracks, rather than the traditional weak-link failure mechanism of Weibull, and (2) an extension of the Batdorf statistical theory of fracture to finite domains, where it is implemented within the Finite Element (FE) framework. The results of phase-field simulations at the ”percolation threshold” are used as failure data in the Batdorf theory to determine the overall probability of failure. The input to this approach is the size distribution of cracks in a pristine material. An example is shown, where alumina samples that were previously tested by Abe and coworkers [1] in four-point loading are compared to the results of our numerical simulations. The approach developed here has the advantage of being extendable to more complex thermomechanical loading.&#xD;
提出了一种确定脆性材料在一般力学载荷条件下破坏概率的计算方法。该方法由两部分组成:(1)使用相场理论对具有多个裂纹的材料进行数值模拟,其中完整的断裂过程被视为沿关键路径或裂纹簇的“损伤渗透”,而不是传统的Weibull弱链接破坏机制;(2)将Batdorf断裂统计理论扩展到有限域,在有限元(FE)框架内实现。在“渗流阈值”处的相场模拟结果被用作Batdorf理论中的失效数据,以确定总体失效概率。这种方法的输入是原始材料中裂纹的尺寸分布。本文给出了一个例子,其中Abe和同事[1]先前在四点加载中测试的氧化铝样品与我们的数值模拟结果进行了比较。这里开发的方法具有可扩展到更复杂的热机械载荷的优点。
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引用次数: 0
Influence of cooling rate on microstructure and defect evolution in GaAs during solidification 冷却速率对凝固过程中GaAs组织和缺陷演变的影响
4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-11-06 DOI: 10.1088/1361-651x/ad041b
Siyuan Wang, Qian Chen, Yongkai Yuan, Tinghong Gao, Yongchao Liang, Zean Tian, Anqi Yang
Abstract The fabrication of high-quality GaAs crystals is essential to approach optimal performance in optoelectronic and microelectronic devices. In this study, a molecular dynamics simulation study was conducted for the solidification of liquid GaAs at three cooling rates (10 10 K s −1 , 10 11 K s −1 , and 10 12 K s −1 ) at 300 K. The structural evolution in terms of crystal structure and defect formation in GaAs was thoroughly investigated using pair distribution function, average atomic energy, the largest standard cluster analysis, and visualization techniques. The results showed that the cooling rate of 10 10 K s −1 led to the development of the best crystal quality with ease of eutectic twin grain boundary coherent twin boundary formation. Increasing the cooling rates to 10 11 K s −1 and 10 12 K s −1 resulted in the amorphous structure. Both high and low cooling rates profoundly affected the formation of As 8 structure, but a maximum amount of 2.2% of As 8 crystal structure was formed at a cooling rate of 10 11 K s −1 . The reduction in cooling rate to 10 10 K s −1 induced the formation of numerous Schottky and Frenkel types of partial dislocations in the GaAs system. Results of this study can serve as potential guidelines to the theory of crystal growth and may be implemented in the fabrication of high-quality GaAs crystals for optimal device performance.
制备高质量的砷化镓晶体对于实现光电和微电子器件的最佳性能至关重要。在本研究中,对300 K下三种冷却速率(10 10 K s−1、10 11 K s−1和10 12 K s−1)下液态砷化镓的凝固进行了分子动力学模拟研究。利用对分布函数、平均原子能量、最大标准聚类分析和可视化技术深入研究了砷化镓晶体结构和缺陷形成方面的结构演变。结果表明,在10 ~ 10 K s−1的冷却速率下,晶体质量最好,易于形成共晶孪晶界。将冷却速率提高到10 11 K s−1和10 12 K s−1,形成非晶结构。高冷却速率和低冷却速率对As - 8结构的形成都有较大影响,但在冷却速率为10 11 K s−1时,As - 8晶体结构的形成量最大,为2.2%。当冷却速率降低到1010ks−1时,砷化镓体系中形成了许多Schottky和Frenkel类型的部分位错。本研究结果可作为晶体生长理论的潜在指导,并可用于制造高质量的GaAs晶体以获得最佳器件性能。
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引用次数: 0
Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations 不同晶体取向下振动对划痕过程影响的分子动力学模拟
4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-11-03 DOI: 10.1088/1361-651x/ad0068
Zheng Qiu-Yang, Zhou Zhen-Yu, Li Yu, Chen Jianhao, Ye Sen-Bin, Piao Zhong-Yu
Abstract The research delves into the uncharted terrain of crystal orientation’s effect on high-frequency vibration-assisted processing of single-crystal copper, employing molecular dynamics to devise non-vibration, one-dimensional (1D), and two-dimensional (2D) vibration-assisted scratching models. The innovative discovery is the ‘peak-shaving’ effect, invoked by high-frequency vibration, which significantly mitigates surface irregularities on single-crystal copper, enhancing surface quality and material plasticity, thereby facilitating machinability. A key revelation is the superior efficacy of 2D vibration in material fortification relative to 1D vibration. Another novel finding is the amplified plasticity of single-crystal copper with a (111) crystal orientation under vibration-assisted excitation, linked to the varying directions of dislocation slip contingent upon crystal orientations. The pioneering observation that the induction of vibration during scratching dynamically propels dislocation defect structures, leading to the generation of a significant volume of vacant and interstitial atomic sites, underscores the pronounced influence of 2D vibration. This research contributes invaluable microscopic perspectives into the operative mechanism of crystal orientation’s impact on high-frequency vibration-assisted processing.
摘要:本研究探讨了晶体取向对单晶铜高频振动辅助加工的影响,采用分子动力学方法建立了非振动、一维(1D)和二维(2D)振动辅助刮擦模型。创新的发现是“削峰”效应,由高频振动引起,可以显著减轻单晶铜的表面不规则性,提高表面质量和材料塑性,从而促进可加工性。一个关键的启示是,相对于一维振动,二维振动在材料强化方面的效果更好。另一个新发现是(111)晶体取向的单晶铜在振动辅助激发下的塑性增强,这与晶体取向不同的位错滑移方向有关。划痕过程中振动的诱导动态推动了位错缺陷结构,导致大量空位和间隙原子位的产生,这一开创性的观察强调了二维振动的显著影响。该研究为晶体取向对高频振动辅助加工的影响提供了宝贵的微观视角。
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引用次数: 0
Mechanics of AlCuNiTi alloy orthogonal micro-cutting AlCuNiTi合金正交微切削力学
4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-11-03 DOI: 10.1088/1361-651x/ad064f
Hoang-Giang Nguyen, Te-Hua Fang
Abstract The mechanical behavior of AlCuNiTi alloy during orthogonal micro-cutting consists of conventional cutting and complex-dimensional vibration cutting (CDVC) are investigated using molecular dynamics. The material removal mechanism is studied in terms of phase angle, amplitude ratio, and vibration frequency. In both techniques, the stress and strain are localized in the contiguous location between the sample and the cutting tool. The sample temperature during CDVC is noticeably greater than during classical cutting, which might benefit the transition phase and make CDVC smoother. The total mean value cutting force of the CDVC decreases as the frequencies of vibration and ratios of amplitude increase; however, the mean values of force under the CDVC with different phase angles demonstrate hardly ever statistically significant change. The quantity of atoms in the chip indicates that the machined surface rate is higher under the CDVC, with a higher frequency of vibration, smaller phase angle, and amplitude ratio. Under CDVC, the chip of plastic deformation gets more pronounced and severe with a frequency of oscillation at 150 GHz, an amplitude at 1.5, and a phase angle degree of 75° due to the lowest cutting ratio.
摘要:采用分子动力学方法研究了AlCuNiTi合金在正交微切削过程中的力学行为,包括常规切削和复杂维振动切削。从相位角、幅值比和振动频率等方面研究了材料的去除机理。在这两种技术中,应力和应变都定位于样品和刀具之间的连续位置。CDVC过程中的样品温度明显高于经典切削过程,这可能有利于转变阶段,使CDVC更光滑。随着振动频率和幅值比的增大,CDVC的总切削力均值减小;然而,在不同相位角的CDVC下,力的平均值几乎没有统计学上的显著变化。芯片中原子的数量表明,CDVC下的加工表面率更高,振动频率更高,相位角更小,振幅比更小。在CDVC下,由于切削比最低,切屑的塑性变形更为明显和严重,振荡频率为150 GHz,幅值为1.5,相角度为75°。
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引用次数: 0
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Modelling and Simulation in Materials Science and Engineering
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