Structural evaluation and deformation features of interface of joint between nano-crystalline Fe–Ni–Cr alloy and nano-crystalline Ni during creep process

Pal, Snehanshu; Meraj, Md.

doi:10.1016/j.matdes.2016.06.086

Cited by 38 publications

(9 citation statements)

References 73 publications

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“…This EAM-method has been successfully employed for simulation of static and dynamic properties for systems containing Fe, Ni and Cr atoms, such as lattice parameters, diffusion coe cient, thermal conductivity, surface melting and Cr segregation, etc. [34][35][36][37][38]. Moreover, the 12 − 6 Lennard-Jones potential was used to compute the van der Waals interactions between Ar atoms, whereas the interactions between metal and Ar atoms were represented by a universal, purely repulsive potential developed by Ziegler, Biersack and Littmark (ZBL) [39].…”

Section: Simulation Methodsmentioning

confidence: 99%

Molecular Dynamics Investigation of Structure Evolution and Thermodynamics of Ni-fe Nanoparticles During Inert Gas Condensation

Pan

Liu

et al. 2021

Preprint

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Synthesis of magnetic nanoparticles is relevant to many applications in the fields of catalysis, energy storage and biomedicine, etc. Understanding the growth mechanisms and morphology of nanoparticles during inert gas condensation is crucial to rationally improve the performance of the final nanoparticles. In this work, molecular dynamics simulations are carried out to study the structural and thermodynamic behavior of Ni-Fe nanoparticles from homogenous vapor phase in Ar atmosphere. It is revealed that the final morphology of the resulting nanoparticles presents a spherical shape by cluster coalescence at high temperatures where the small clusters are liquid droplets prior to their collisions. However, probabilistic nucleation and cluster growth indicate that the occurrence of spherical shape is more controlled by the probability limits for different Fe concentrations. Meanwhile, a larger inert gas density induces a more efficient cooling effect leading to a larger probability control of the cluster formation with non-spherical shape by agglomeration. Furthermore, the solidification of the as-formed Ni-Fe clusters is examined by evaluating the evolution of crystalline and amorphous structure. The linear scaling-down dependence of the solidification temperature on the reciprocal of the nanoparticle size clearly signifies a linear size-depression effect for the liquid-to-solid phase change of Ni-Fe nanoparticles. Our findings thus extend the current understanding of inert gas condensation behavior and mechanisms of Ni-Fe nanoparticles from an atomic/molecular perspective.

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Section: Simulation Methodsmentioning

confidence: 99%

Molecular Dynamics Investigation of Structure Evolution and Thermodynamics of Ni-fe Nanoparticles During Inert Gas Condensation

Pan

Liu

et al. 2021

Preprint

View full text Add to dashboard Cite

show abstract

Section: Simulation Methodsmentioning

confidence: 99%

Molecular dynamics investigation of structure evolution and thermodynamics of Ni–Fe nanoparticles during inert gas condensation

Pan

Liu

et al. 2021

J Mol Model

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Synthesis of magnetic nanoparticles is relevant to many applications in the elds of catalysis, energy storage and biomedicine, etc. Understanding the growth mechanisms and morphology of nanoparticles during inert gas condensation is crucial to rationally improve the performance of the nal nanoparticles.In this work, molecular dynamics simulations are carried out to study the structural and thermodynamic behavior of Ni-Fe nanoparticles from homogenous vapor phase in Ar atmosphere. It is revealed that the nal morphology of the resulting nanoparticles presents a spherical shape by cluster coalescence at high temperatures where the small clusters are liquid droplets prior to their collisions. However, probabilistic nucleation and cluster growth indicate that the occurrence of spherical shape is more controlled by the probability limits for different Fe concentrations. Meanwhile, a larger inert gas density induces a more e cient cooling effect leading to a larger probability control of the cluster formation with non-spherical shape by agglomeration. Furthermore, the solidi cation of the as-formed Ni-Fe clusters is examined by evaluating the evolution of crystalline and amorphous structure. The linear scaling-down dependence of the solidi cation temperature on the reciprocal of the nanoparticle size clearly signi es a linear sizedepression effect for the liquid-to-solid phase change of Ni-Fe nanoparticles. Our ndings thus extend the current understanding of inert gas condensation behavior and mechanisms of Ni-Fe nanoparticles from an atomic/molecular perspective.

show abstract

“…This potential model has been successfully proven to describe static and dynamic properties of metal alloys containing Fe, Ni and Cr, such as lattice parameters, phase transformation, diffusion coefficient, vacancy forming and dislocation, and thermal conductivity, etc. [28][29][30]. To verify the applicability of Bonny's EAM potential, we have also simulated the lattice parameter and stacking fault energy for the bulk Fe-Ni-Cr alloys.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…Generally, CSP has a value of zero for a specific perfect lattice and a large non-zero value for thermally disordered or plastically deformed defective systems. Depending on the choice of the reference lattice, the parameter for each atom can be computed as [28,41]…”

Section: Structure and Shape Evolutionmentioning

confidence: 99%

Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles

Zhang

Liu

et al. 2019

Applied Surface Science

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Structural evaluation and deformation features of interface of joint between nano-crystalline Fe–Ni–Cr alloy and nano-crystalline Ni during creep process

Cited by 38 publications

References 73 publications

Molecular Dynamics Investigation of Structure Evolution and Thermodynamics of Ni-fe Nanoparticles During Inert Gas Condensation

Molecular Dynamics Investigation of Structure Evolution and Thermodynamics of Ni-fe Nanoparticles During Inert Gas Condensation

Molecular dynamics investigation of structure evolution and thermodynamics of Ni–Fe nanoparticles during inert gas condensation

Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles

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