Molecular dynamics study on the effect of temperature on HCP→FCC phase transition of magnesium alloy

Xue, Chunlai; Li, Shuai; Chu, Zhibing; Qian-hua, Yang; Li, Yugui; Ma, Lifeng; Tuo, Leifeng

doi:10.1016/j.jma.2022.03.013

Cited by 7 publications

(4 citation statements)

References 47 publications

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“…Molecular dynamics (MD) simulations prove to be a powerful tool for delving into the microscopic structure of alloys [26]. Theoretical examinations at this level offer comprehensive insights into the intricate dynamics of atom migration, physical phase transitions, defect evolution, and microevolution during temperature fluctuations, thereby unraveling the temperature change mechanisms inherent in NBSC superalloys [27,28]. Furthermore, MD simulations afford a broader parameter space for investigating alloy properties and their patterns of transformation under diverse conditions.…”

Section: Methods 21 Model Establishmentmentioning

confidence: 99%

Atomic behavior of nickel-based single crystal superalloy during heat treatment process based on molecular dynamics

Zheng,

Bian,

Chen

et al. 2024

Phys. Scr.

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The heat treatment process plays a pivotal role in enhancing the characteristics of nickel-based single crystal (NBSC) superalloys. Nevertheless, there exists a paucity of comprehensive investigations concerning the microstructural evolution of NBSC superalloys during heat treatment. This study employs a molecular dynamics simulation method to control the temperature of the NBSC superalloy precisely, aiming to unveil intricate details regarding microstructural evolution, temperature distribution patterns, mechanical properties, and other pertinent aspects during the cooling phase. Additionally, a comparative analysis of internal defect evolution under varying cooling rates is undertaken. The findings highlight the consistently heightened activity of atoms in the γ phase compared to those in the γ' phase. Notably, the stability disparity between these phases gradually diminishes as the temperature decreases during the cooling process. At elevated temperatures, the prevalence of amorphous phases and dislocations in the γ phase channel diminishes concomitantly with the temperature reduction. Strain distribution in the alloy primarily concentrates in the γ phase channel and the central cross position of the γ' phase. The temperature reduction correlates with a decline in the alloy model's strain. In the initial phase of strain reduction, stress fluctuation trends in the X, Y, and Z directions exhibit an initial increase followed by a gradual decrease. Furthermore, the atomic number of HCP defects and dislocation density exhibit distinct patterns of change contingent upon the cooling rates employed.

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Section: Methods 21 Model Establishmentmentioning

confidence: 99%

Atomic behavior of nickel-based single crystal superalloy during heat treatment process based on molecular dynamics

Zheng,

Bian,

Chen

et al. 2024

Phys. Scr.

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“…By understanding how different factors, such as layer thickness, composition, and interface characteristics, influence the plastic deformation, strategies can be developed to enhance the composite’s resistance to deformation, and the microstructure and properties of composites can be tailored to meet specific application requirements [ 24 , 25 ]. Extensive research efforts have been devoted to investigating the plastic deformation behaviour of materials on the nanoscale under various conditions, including grain size [ 26 , 27 , 28 , 29 , 30 , 31 , 32 ], strain rate [ 31 , 32 , 33 ], grain boundaries (GBs), and interfacial interactions [ 5 , 23 , 34 , 35 , 36 , 37 , 38 ]. For instance, Liu [ 30 ] utilised the molecular dynamics (MDs) method to examine the plastic deformation phenomenon of nano-polycrystalline Mg, and observed the inverse Hall–Petch relation at the grain sizes below 10 nm.…”

Section: Introductionmentioning

confidence: 99%

“…For instance, Liu [ 30 ] utilised the molecular dynamics (MDs) method to examine the plastic deformation phenomenon of nano-polycrystalline Mg, and observed the inverse Hall–Petch relation at the grain sizes below 10 nm. Xue et al [ 38 ] investigated the deformation process in nano-polycrystalline Mg through MD simulations and transmission electron microscope (TEM) experiments. They observed the transformation of a hexagonal close-packed (HCP) structure into a face-centred cubic (FCC) structure during the compression process, with the activation of GBs-assisted deformation as the grain size decreased.…”

Section: Introductionmentioning

confidence: 99%

The Plastic Deformation Mechanism in Nano-Polycrystalline Al/Mg Layered Composites: A Molecular Dynamics Study

Li,

Shen,

et al. 2024

Nanomaterials

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Understanding plastic deformation behaviour is key to optimising the mechanical properties of nano-polycrystalline layered composites. This study employs the molecular dynamics (MD) simulation to comprehensively investigate the effects of various factors, such as grain sizes, strain rates, and the interlayer thicknesses of the intermetallic compounds (IMCs), on the plastic deformation behaviour of nano-polycrystalline Al/Mg layered composites. Our findings reveal that the influence of grain size on deformation behaviour is governed by the strain rate, and an increase in grain size is inversely proportional to yield stress at low strain rates, whereas it is positively proportional to tensile stress at high strain rates. Moreover, an optimal thickness of the intermediate layer contributes to enhanced composite strength, whereas an excessive thickness leads to reduced tensile strength due to the fewer grain boundaries (GBs) available for accommodating dislocations. The reinforcing impact of the intermediate IMCs layer diminishes at excessive strain rates, as the grains struggle to accommodate substantial large strains within a limited timeframe encountered at high strain rates. The insights into grain sizes, strain rates, and interlayer thicknesses obtained from this study enable the tailored development of nanocomposites with optimal mechanical characteristics.

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“…These advantages make it widely used in automotive, 3C aerospace and other fields [5][6][7]. However, magnesium and magnesium alloys are HCP structure [8], when the deformation temperature is below 225 °C, plastic deformation is limited to the basal plane {0001}<11 2 0> slip and pyramidal plane {10 1 2}<10 1 1> twinning [9][10][11][12]. Figure 1 gives HCP structure of magnesium alloys.…”

Section: Introductionmentioning

confidence: 99%

Deformation mechanism finite element analysis and die geometry optimization of magnesium alloys by equal channel angular processing

Zou,

Xu,

Gao

et al. 2023

Int. J. Simul. Multidisci. Des. Optim.

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Magnesium alloys are one of the highly promising structural metals. hcp structure makes it less plastic at room temperature, which greatly limits the development of magnesium alloys. The problem of poor plastic deformation of magnesium alloy can be solved by grain refinement methods, and equal channel angle pressing is one of the more effective methods in grain refinement. In this paper, two-dimensional dynamic simulation of equal channel angle pressing of magnesium alloy is carried out by using finite element software DEFORM F2™. The deformation of magnesium alloy with different of die angles and die corner angles was analyzed. The results show that in the main deformation zone, when the die angles are different, the deformation of the workpiece in the horizontal direction is very uniform. However, in the longitudinal direction of the workpiece, the larger the die angle is, the more uniform the workpiece deformation is. The die corner angle has no significant effect on the uniformity of workpiece deformation in the longitudinal direction, but it has an effect on the dead zone area and workpiece warpage. The dead zone area and workpiece warpage increase with the increase of die angle.

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Molecular dynamics study on the effect of temperature on HCP→FCC phase transition of magnesium alloy

Cited by 7 publications

References 47 publications

Atomic behavior of nickel-based single crystal superalloy during heat treatment process based on molecular dynamics

Atomic behavior of nickel-based single crystal superalloy during heat treatment process based on molecular dynamics

The Plastic Deformation Mechanism in Nano-Polycrystalline Al/Mg Layered Composites: A Molecular Dynamics Study

Deformation mechanism finite element analysis and die geometry optimization of magnesium alloys by equal channel angular processing

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