Second-nearest-neighbor modified embedded-atom method interatomic potential for V-M (M = Cu, Mo, Ti) binary systems

Wang, Jaemin; Lee, Byeong-Joo

doi:10.1016/j.commatsci.2020.110177

Cited by 12 publications

(3 citation statements)

References 47 publications

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“…Following the hybrid treatment of the embedded atom method (EAM) potential, 6 the EAM potential is employed to calculate the interaction between atoms of Ti-Al-V ternary alloy in a pairwise manner. Specifically, the EAM potential for Ti-Al alloy, 19 and modified embedded-atom method (MEAM) potential for V-Al alloy 20 were used; the V-Ti binary systems 21 are obtained from fitting to a large database of experimental and ab initio data. Meanwhile, the EAM potential for the ternary Ti-Al-V alloy is also explored in the ESI † by using the eam_database tool in LAMMPS, with similar calculations of structure, tensile and shear strength properties after heat treatment.…”

Section: Model and Simulation Detailsmentioning

confidence: 99%

Molecular dynamics simulations of TC4 titanium alloy with mechanical property calculations after various heat treatments

Ren

Sun³

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Model and Simulation Detailsmentioning

confidence: 99%

Molecular dynamics simulations of TC4 titanium alloy with mechanical property calculations after various heat treatments

Ren

Sun³

et al. 2022

Phys. Chem. Chem. Phys.

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“…, Fe69 , Ni67 , Al70 , Mo71 , and V69 ) and the binary systems (Co-Cr 68 , Co-Fe 68 , Co-Ni 72 , Co-Al73 , Co-Mo74 , Co-V75 , Cr-Fe 76 , Cr-Ni 77 , Cr-Mo74 , Cr-V78 , Fe-Ni 77 , Fe-Al79 , Fe-Mo74 , Fe-V78 , Ni-Al72 , Ni-Mo74 , Ni-V80 , Al-Mo74 , Al-V80 , and Mo-V81 ) have already been published except for the Al-Cr binary potential. Thus, to complete the septenary potential, an Al-Cr potential was developed during this work so that the potential satisfactorily reproduced the fundamental materials properties of the system.…”

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confidence: 99%

A neural network model for high entropy alloy design

et al. 2023

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A neural network model is developed to search vast compositional space of high entropy alloys (HEAs). The model predicts the mechanical properties of HEAs better than several other models. It’s because the special structure of the model helps the model understand the characteristics of constituent elements of HEAs. In addition, thermodynamics descriptors were utilized as input to the model so that the model predicts better by understanding the thermodynamic properties of HEAs. A conditional random search, which is good at finding local optimal values, was selected as the inverse predictor and designed two HEAs using the model. We experimentally verified that the HEAs have the best combination of strength and ductility and this proves the validity of the model and alloy design method. The strengthening mechanism of the designed HEAs is further discussed based on microstructure and lattice distortion effect. The present alloy design approach, specialized in finding multiple local optima, could help researchers design an infinite number of new alloys with interesting properties.

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“…Recently, the Second nearest-neighbor (2NN) MEAM theory has been successfully used to describe more metal systems, such as those of Fe, Cu, Al and Ti (Hiremath et al, 2022;Mahata et al, 2022;Ding et al, 2021;Wang et al, 2020;Ding and Wang, 2019;Wang and Lee, 2021). Lee et al (2001) constructed potential functions for Cr by using the second nearest-neighbor modified embedded atom method (2NN MEAM).…”

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confidence: 99%

Description of crystal defect properties in BCC Cr with extended Finnis–Sinclair potential

Wei

Zhou

Wang

et al. 2022

MMMS

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PurposeThe purpose of this study is to propose extended potentials and investigate the applicability of extended Finnis–Sinclair (FS) potential to Cr with the unit cell structure of body-centered cubic (BCC Cr).Design/methodology/approachThe parameters of each potential are determined by fitting the elastic constants, cohesive energy and mono-vacancy formation energy. Furthermore, the ability of the extended FS potential to describe the crystal defect properties is tested. Finally, the applicability of reproducing the thermal properties of Cr is discussed.FindingsThe internal relationship between physical properties and potential function is revealed. The mathematical relationship between physical properties and potential function is derived in detail. The extended FS potential performs well in reproducing physical properties of BCC Cr, such as elastic constants, cohesive energy, surface energy and the properties of vacancy et al. Moreover, good agreement is obtained with the experimental data for predicting the melting point, specific heat and coefficient of thermal expansion.Originality/valueIn this study, new extended potentials are proposed. The extended FS potential is able to reproduce the physical and thermal properties of BCC Cr. Therefore, the new extended potential can be used to describe the crystal defect properties of BCC Cr.

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Second-nearest-neighbor modified embedded-atom method interatomic potential for V-M (M = Cu, Mo, Ti) binary systems

Cited by 12 publications

References 47 publications

Molecular dynamics simulations of TC4 titanium alloy with mechanical property calculations after various heat treatments

Molecular dynamics simulations of TC4 titanium alloy with mechanical property calculations after various heat treatments

A neural network model for high entropy alloy design

Description of crystal defect properties in BCC Cr with extended Finnis–Sinclair potential

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