Anisotropic Phase Transformation in B2 Crystalline CuZr Alloy

Weng, Shayuan; Fu, Tao; Peng, Xianghe; Chen, Xiang

doi:10.1186/s11671-019-3116-6

Cited by 18 publications

(5 citation statements)

References 60 publications

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“…According to lattice mismatch parameter on an interface, δ = (a A − a B )/a A , the multilayered films consisting of the constituents (A and B) with the same lattice structure can be divided into three groups, namely, coherent (δ ≤ 5%), semi-coherent (5% ≤ δ ≤ 25%), and non-coherent multilayer (δ ≥ 25%) groups. It is known that molecular dynamics (MD) simulation is an effective method to study the deformation and mechanical behavior of materials [24][25][26][27][28]. For example, with MD simulation, Shao et al studied the relaxation mechanisms and misfit dislocation patterns of semi-coherent interfaces in a FCC/FCC multilayered film [29][30][31][32], where FCC is the abbreviation for Face-Centered Cubic.…”

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Inapparent Strengthening Effect of Twin Interface in Cu/Pd Multilayered Films with a Large Lattice Mismatch

et al. 2019

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It has been found that there are two kinds of interfaces in a Cu/Pd multilayered film, namely, cube-on-cube and twin. However, the effects of the interfacial structure and modulation period on the mechanical properties of a Cu/Pd multilayered film remain unclear. In this work, molecular dynamics simulations of Cu/Pd multilayered film with different interfaces and modulation periods under in-plane tension are performed to investigate the effects of the interfacial structure and modulation period. The interface misfit dislocation net exhibits a periodic triangular distribution, while the residual internal stress can be released through the bending of dislocation lines. With the increase of the modulation period, the maximum stress shows an upward trend, while the flow stress declines. It was found that the maximum stress and flow stress of the sample with a cube-on-cube interface is higher than that of the sample with a twin interface, which is different from the traditional cognition. This unusual phenomenon is mainly attributed to the discontinuity and unevenness of the twin boundaries caused by the extremely severe lattice mismatch.in Cu/Pd multilayered film is unquestionable. Since Cu/Pd multilayered films were first found to have excellent mechanical performance, such as an increase of strength and hardness, in this work, it will be selected as a representative to study the mechanical properties of multilayered films [16][17][18][19][20].The modulation period (λ) and modulation ratio (η) are the thickness of a representative unit in a multilayered film and the ratio of the layer thickness of each constituent, respectively [21,22]. The change of λ and η may induce a change of interface proportion and the space for dislocation movement. Moreover, the grain boundary-dominated deformation mechanism may also vary with the variation of λ and η. For example, as λ decreases, the dominant deformation mechanisms in metallic multilayered films may vary from "dislocation pile-up" to "confined layer slip", or to "interface crossing" [21]. With the decrease of λ, the strengthening caused by the dislocation pile-up is weakened due to fact that a large number of dislocations between the interfaces can be stored in layers. However, the strengthening induced by the glide of single dislocations confined by interfaces ("confined layer slip") or the weakening resulting from dislocation crossing the interface ("interface crossing") dominate would play a leading role. Therefore, λ and η have significant effects on the mechanical properties of a multilayered film. This has an essential guiding significance to establish the relationship between the mechanical performance and modulation parameters for the design and development of high-performance multilayered films with excellent mechanical properties. In this work, we will mainly focus on the effects of λ on mechanical properties.Last but not least, interfaces, the transition zone between two components in nanostructured metallic multilayered films, can act as sources of defects, sin...

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Inapparent Strengthening Effect of Twin Interface in Cu/Pd Multilayered Films with a Large Lattice Mismatch

et al. 2019

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“…All in all, the K-means algorithm in conjunction with the per-atom potential energy, von Mises stress and atomic volume, have the potential to be applied in the structure identification of more complex systems. For example, it could be eventually employed to identify the local structure of impurities [36,37], martensitic transformation [38,39], amorphous structures [40,41], voids [42,43], among others.…”

Section: Discussionmentioning

confidence: 99%

Crystalline structure and grain boundary identification in nanocrystalline aluminum using K-means clustering

Amigó

2020

Modelling Simul. Mater. Sci. Eng.

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K-means clustering was carried out to identify the atomic structure of nanocrystalline aluminum. For this purpose, per-atom physical quantities were calculated by means of molecular dynamics simulations, such as the potential energy, stress components, and atomic volume. Statistical analysis revealed that potential energy, atomic volume and von Mises stress were relevant parameters to distinguish between fcc atoms and grain boundary atoms. These three parameters were employed with the K-means algorithm to establish two clusters, one corresponding to fcc atoms and another to GB atoms. When comparing the K-means classification performance with that of CNA, an F-1 score of 0.969 and a Matthews correlation coefficient of 0.859 were achieved. This approach differs from other traditional methods in that the quantities employed here do not require input settings such as the number of nearest neighbor nor a cut-off value. Therefore, K-means clustering could be eventually used to inspect the atomic structure in more complex systems.

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“…These works' loading direction is often perpendicular to the interface, referred to as out-of-plane [ 7 , 18 , 19 ]. However, the interface may play different roles during loading along different directions due to the anisotropy of the mechanical properties of crystals [ 20 – 23 ].…”

Section: Introductionmentioning

confidence: 99%

Effects of Anisotropy and In-Plane Grain Boundary in Cu/Pd Multilayered Films with Cube-on-Cube and Twinned Interface

et al. 2021

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In crystalline materials, grain boundary and anisotropy of crystal structure affect their mechanical properties. The effects of interfacial structure on the mechanical properties may be diverse when the multilayer film is loaded along different directions. In this work, we performed a series of molecular dynamics simulations of the tension of in-plane single and polycrystalline Cu/Pd multilayered films with cube-on-cube (COC) and twinned interfaces to explore the effects of the interfacial structure, loading direction and in-plane grain boundaries on their mechanical properties. The interfacial misfit dislocation lines become bent after relaxation, and the high temperature of 300 K was found as a necessary condition. When stretched along 〈110〉 direction, the strengthening effect of the COC interface is more noticeable; however, when stretched along 〈112〉 direction, the twin interface's strengthening effect is more visible, showing the anisotropic effect of interfacial structure on mechanical properties. However, in the in-plane honeycomb polycrystalline sample, the twin interface showed a pronounced strengthening effect, and no jogged dislocations were observed.

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Anisotropic Phase Transformation in B2 Crystalline CuZr Alloy

Cited by 18 publications

References 60 publications

Inapparent Strengthening Effect of Twin Interface in Cu/Pd Multilayered Films with a Large Lattice Mismatch

Inapparent Strengthening Effect of Twin Interface in Cu/Pd Multilayered Films with a Large Lattice Mismatch

Crystalline structure and grain boundary identification in nanocrystalline aluminum using K-means clustering

Effects of Anisotropy and In-Plane Grain Boundary in Cu/Pd Multilayered Films with Cube-on-Cube and Twinned Interface

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