Micromechanism of Cold Deformation of Two-Phase Polycrystalline Ti–Al Alloy with Void

Feng, Rui; Wang, Maomao; Li, Haiyan; Qi, Yongnian; Wang, Qi; Zhou, Rui

doi:10.3390/ma12010184

Cited by 10 publications

(2 citation statements)

References 40 publications

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“…Hadi [13] studied the deformation behavior of carbon-containing polycrystal iron by combining MD with quantitative atomic displacement analysis. Ruicheng Feng [14] studied the microscopic mechanism of porous two-phase polycrystalline Ti-Al deformation using molecular dynamics. Li [15] used MD method to study the influence of nano-pores on tensile properties of monocrystalline/polycrystalline nickel complexes.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics study of the effect of hydrogen on the diffusion and tensile of polycrystal Fe with void defect

Gong,

Chen

2024

Fifth International Conference on Optoelectronic Science and Materials (ICOSM 2023)

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The diffusion of hydrogen in polycrystal iron with/without void defect and the effects of hydrogen and void on the uniaxial tensile properties of polycrystal iron under different conditions were studied by molecular dynamics simulation method. The research results indicate that the diffusion coefficient of hydrogen in a model with a diameter of 30 Å void is 0.81 * 10 −5 𝑐𝑚 2 /𝑠 at 300 K and hydrogen content is 0.5%, while it is 0.7 * 10 −5 𝑐𝑚 2 /𝑠 without void. The void increases the diffusion rate of hydrogen by 15.7% under the same conditions. The tensile simulation results show that void and hydrogen reduce the tensile strength. The tensile strength without hydrogen and void is 6.7 GPa, 6.2 GPa with void, and 6.02 Gpa with 1% hydrogen and void. The two conditions reduce the tensile strength by 7.46% and 10.15% respectively. In addition, the influence of tensile rate is also studied. At high tensile rate (0.006~0.012/ps), the tensile rate of 0.012/ps was 8% higher than the 0.006/ps. This study provides important simulation data and scientific basis for the hydrogen embrittlement and void defect of nanograined Fe.

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Section: Introductionmentioning

confidence: 99%

Molecular dynamics study of the effect of hydrogen on the diffusion and tensile of polycrystal Fe with void defect

Gong,

Chen

2024

Fifth International Conference on Optoelectronic Science and Materials (ICOSM 2023)

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“…In MD simulations of TiAl, the different intermetallic phases (c and α 2 ) are modeled with their respective crystallographic systems (i.e., γ: face-centered tetragonal and α 2 : hexagonal closepacked) and appropriate orientations as well as with suitable interatomic interaction potentials (Zope and Mishin, 2003;Kim et al, 2016). In recent time, several MD studies have been devoted to deepen our understanding of the deformation behavior of γ-TiAl (Zhou et al, 2004;Xie et al, 2015;Kanani et al, 2016;Wu et al, 2016;Li et al, 2017;Feng et al, 2018;Hui et al, 2018;Cao et al, 2019;Ding et al, 2019;Feng et al, 2019;Li et al, 2019;Li et al, 2020) in combination with experiments. Kanani et al (2016) performed MD shear simulations of a distinct c/c interface, observing different deformation mechanisms and strong in-plane anisotropy of shear strength.…”

Section: Introductionmentioning

confidence: 99%

Quantifying the High-Temperature Separation Behavior of Lamellar Interfaces in γ-Titanium Aluminide Under Tensile Loading by Molecular Dynamics

2021

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γ-titanium aluminide (TiAl) alloys with fully lamellar microstructure possess excellent properties for high-temperature applications. Such fully lamellar microstructure has interfaces at different length scales. The separation behavior of the lamellae at these interfaces is crucial for the mechanical properties of the whole material. Unfortunately, quantifying it by experiments is difficult. Therefore, we use molecular dynamics (MD) simulations to this end. Specifically, we study the high-temperature separation behavior under tensile loading of the four different kinds of lamellar interfaces appearing in TiAl, namely, the γ/α2, γ/γPT, γ/γTT, and γ/γRB interfaces. In our simulations, we use two different atomistic interface models, a defect-free (Type-1) model and a model with preexisting voids (Type-2). Clearly, the latter is more physical but studying the former also helps to understand the role of defects. Our simulation results show that among the four interfaces studied, the γ/α2 interface possesses the highest yield strength, followed by the γ/γPT, γ/γTT, and γ/γRB interfaces. For Type-1 models, our simulations reveal failure at the interface for all γ/γ interfaces but not for the γ/α2 interface. By contrast, for Type-2 models, we observe for all the four interfaces failure at the interface. Our atomistic simulations provide important data to define the parameters of traction–separation laws and cohesive zone models, which can be used in the framework of continuum mechanical modeling of TiAl. Temperature-dependent model parameters were identified, and the complete traction–separation behavior was established, in which interface elasticity, interface plasticity, and interface damage could be distinguished. By carefully eliminating the contribution of bulk deformation from the interface behavior, we were able to quantify the contribution of interface plasticity and interface damage, which can also be related to the dislocation evolution and void nucleation in the atomistic simulations.

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Interaction of martensitic transformations and vacancy diffusion at the nanoscale under thermal loading: a phase field model and simulations

Javanbakht

Ghaedi

2021

Acta Mech

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Micromechanism of Cold Deformation of Two-Phase Polycrystalline Ti–Al Alloy with Void

Cited by 10 publications

References 40 publications

Molecular dynamics study of the effect of hydrogen on the diffusion and tensile of polycrystal Fe with void defect

Molecular dynamics study of the effect of hydrogen on the diffusion and tensile of polycrystal Fe with void defect

Quantifying the High-Temperature Separation Behavior of Lamellar Interfaces in γ-Titanium Aluminide Under Tensile Loading by Molecular Dynamics

Interaction of martensitic transformations and vacancy diffusion at the nanoscale under thermal loading: a phase field model and simulations

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