Revisting Lennard Jones, Morse, and N-M potentials for metals

Jacobson, David; Thompson, Gregory B.

doi:10.1016/j.commatsci.2022.111206

Cited by 20 publications

(10 citation statements)

References 16 publications

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“…The coefficients n and m need to be obtained by experimental calibration or other potential function calculation methods. At present, these two coefficients proposed by Jacobson are the ones that come closest to the experimental values [30], and the LJ potential simulates the interaction between Al atoms at n = 6.922 and m = 3.461. Equation ( 2) is used to derive the following: f 6.922−3.461 (r ij ) = 27.688 εσ 6.922 r ij 7.922 − 13.844…”

Section: Thermal Deformation Mechanism Of Ring-shaped Workpiecessupporting

confidence: 71%

Modeling and improvement for the thermal stability of ring-shaped workpieces with shape boundary constraints

Wang,

Li,

Zhao

et al. 2024

Meas. Sci. Technol.

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Ring-shaped workpieces are commonly utilized in high-precision measuring instruments, and their thermal deformation affects the instruments’ measuring accuracy. A novel method for establishing the thermal deformation model of ring-shaped workpieces is proposed in this article. The mechanism of thermal deformation caused by shape boundaries is investigated using the principle of molecular dynamics. A mathematical model between deformation degree and height, diameter ratio, or temperature is created using a large-scale atomic/molecular massively parallel simulator. The established model is verified by measuring the thermal deformation of ring-shaped workpieces. The model is used to optimize laser collimation systems, and stability experiments for laser collimation systems in different sizes are performed. The stability of optimized systems can be improved by 50%, 50%, and 48% with temperature increases of 10 °C, 20 °C, and 30 °C, respectively. The experimental results indicate the obtained model can be utilized to improve the stability of instruments.

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Section: Thermal Deformation Mechanism Of Ring-shaped Workpiecessupporting

confidence: 71%

Modeling and improvement for the thermal stability of ring-shaped workpieces with shape boundary constraints

Wang,

Li,

Zhao

et al. 2024

Meas. Sci. Technol.

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“…Below, when we describe the LJ simulation results, we convert length and energy scales into physical units using σ AA = 2.9 Å and AA = 0.74eV [35]. When these values are used, Zr atoms on an HCP lattice yield a cohesive energy of 6.47eV and lattice constant of 3.22 Å, which match experimental results [31].…”

Section: A Atomic Interaction Potentials For Cu50zr50mentioning

confidence: 67%

Characterizing the mechanical response of metallic glasses to uniaxial tension using a spring network model

Nawano¹,

Schroers²,

Shattuck³

et al. 2023

Preprint

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Metallic glasses are frequently used as structural materials. Therefore, it is important to develop methods to predict their mechanical response as a function of the microstructure prior to loading. We develop a novel coarse-grained spring network model, which describes the mechanical response of metallic glasses using an equivalent series network of springs, which can break and re-form to mimic atomic rearrangements during deformation. To validate the spring network model, we perform numerical simulations of quasistatic, uniaxial tensile deformation of Lennard-Jones and embedded atom method (EAM) potentials for Cu50Zr50 metallic glasses in the absence of large-scale shear band formation. We consider samples prepared using a wide range of cooling rates and with different amounts of crystalline order. We show that both the Lennard-Jones and EAM models possess qualitatively similar stress σ versus strain γ curves. By specifying five parameters in the spring network model (ultimate strength, strain at ultimate strength, slopes of σ(γ) at γ = 0 and at large strain, and strain at fracture where σ = 0), we can accurately describe the form of the stressstrain curves during uniaxial tension for the computational studies of Cu50Zr50, as well as recent experimental studies of several Zr-based metallic glasses. For the computational studies of Cu50Zr50, we find that the yield strain distribution is shifted to larger strains for slowly cooled glasses compared to rapidly cooled glasses. In addition, the average number of new springs and their rate of formation decreases with decreasing cooling rate. These effects offset each other at large strains, causing the stress-strain curve to become independent of the sample preparation protocol in this regime. In future studies, we will extract the parameters that define the spring network model directly from atomic rearrangements that occur during uniaxial deformation.

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“…[34] The interactions between the atoms of the surface (U surf ) are built using the embedded-atom method, [47][48][49][50] and the interactions between the atoms of the hydrocarbon molecules and the surface (U HC-surf ) were modeled using the Lennard-Jones (LJ) potential. [42,51]…”

Section: MDmentioning

confidence: 99%

Molecular dynamics approach for the calculation of the surface loss probabilities of neutral species in argon–methane plasma

Otakandza‐Kandjani,

Brault,

Mikikian

et al. 2023

Plasma Processes & Polymers

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Molecular dynamics simulations are carried out for calculating the surface loss probabilities of neutral species from an argon–methane plasma. These probabilities are the sum of the sticking and surface recombination probabilities. This study considers both the formation of reactive and nonreactive volatile species for evaluating recombination probabilities. Results show that stable species are reflected when hydrocarbon film starts growing on the surface. CH3 is mainly lost by surface recombination leading to the formation of volatile products while very little contributes to film growth. C2H has surface loss probability in agreement with the literature. While C2H loss is usually attributed to sticking on the surface, our results show that its main loss process is due to surface recombination.

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Revisting Lennard Jones, Morse, and N-M potentials for metals

Cited by 20 publications

References 16 publications

Modeling and improvement for the thermal stability of ring-shaped workpieces with shape boundary constraints

Modeling and improvement for the thermal stability of ring-shaped workpieces with shape boundary constraints

Characterizing the mechanical response of metallic glasses to uniaxial tension using a spring network model

Molecular dynamics approach for the calculation of the surface loss probabilities of neutral species in argon–methane plasma

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