Energy Cohesive Calculation for Some Pure Metals Using the Lennard-Jones Potential in Lammps Molecular Dynamics

Mardiyah, R U; Arkundato, Artoto; Misto,; Purwandari, Endhah

doi:10.1088/1742-6596/1491/1/012020

Cited by 6 publications

(2 citation statements)

References 8 publications

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“…The EAM potential can be quite safely applied for atomistic simulations of metals such as epitaxial film structure and extended defect cores in which correct energies and stability of different atomic configurations are of prime importance for obtaining credible results [47]. To account Cu-C, Cu-Mo, Cu-S, and Cu-C interactions, the 12-6 Lennard-Jones (LJ) potential containing parameters such as the equilibrium distance (σ), the well depth (ε), and LJ cut-offs radius r c = 2.5σ has been used [1,[49][50][51]. The obtained results of collision cascade simulations in vanadium-graphene NC confirm that the LJ potential is an effective potential to use in simulations of collision cascades in NCs [2].…”

Section: Simulation Methodologies 21 Single Cascade In Ncsmentioning

confidence: 99%

The role of various heterostructures on radiation tolerance of Cu-based nanocomposites

Amini,

Azadegan

2023

Phys. Scr.

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Using heterogeneous or multilayer structures of graphene and molybdenum disulphide (MoS2) has bright prospects for designing NCs with high radiation tolerance. This heterostructure can improve the radiation tolerance of Cu-based nanocomposites (NCs). In this study, effects of the morphology of interface materials on the radiation tolerance of NCs are investigated. Single cascade induced by 3, 6, and 9 keV primary knocked-on atom (PKA) and 6 keV PKA-induced cascade overlaps are studied in three different NCs using molecular dynamics (MD) simulations. Results show the performance of interface morphology to inhibit defects in bulk regions of NCs. A comparison between radiation tolerance and stability of the Cu-based NCs including MoS2/gr/MoS2 heterostructure (Sample 1), Cu/5gr/Cu (Sample 2), and Cu/MoS2@Cu@MoS2/Cu (Sample3) show that Cu-MoS2-gr configuration has the lower number of surviving defects after single cascade induced by different energies of PKA. This phenomenon highlights the bonds’ role of S-S, Mo-Mo, and Mo-S of the MoS2 and ultra-strength C-C bonds of graphene in controlling the frequent collision-triggered shock wave’s energy in layers of the Cu-MoS2-gr interface. We found that with increasing the number of cascade overlaps, the number of defects in the cascade bulk (bulkc) region of Sample 2 and Sample 3 NCs fluctuates. Results show that after about fifth overlapped cascades, the raising rate of the number of defects in the sub-cascade bulk (bulksc) region of the Sample 3 NC is higher than that of other NCs. These results prove that the damaged area which has been created by the first collision cascade, doesn’t change with increasing the number of overlapped cascades, but can affect controlling defects in bulks. Results imply that the composite resulting from Cu-MoS2-gr and Cu-gr exhibits an extraordinary ability to resist irradiation damage. These results highlight the role of interface morphology in inhibiting damages and suggest new models of NCs.

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Section: Simulation Methodologies 21 Single Cascade In Ncsmentioning

confidence: 99%

The role of various heterostructures on radiation tolerance of Cu-based nanocomposites

Amini,

Azadegan

2023

Phys. Scr.

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“…Many studies have shown that these alloys participate in the damage cascade processes by which a considerable amount of information-the generation, distribution, and evolution of defects-is acquired in the mechanism of radiation resistance [49][50][51][52][53]. The defect clusters (vacancy clusters and interstitial clusters) become independent individuals for Ni-containing HEAs that play a vital role in inhibiting swelling [22,24,35,37,44,50].…”

Section: Introductionmentioning

confidence: 99%

Defects Act in an “Introverted” Manner in FeNiCrCoCu High-Entropy Alloy under Primary Damage

Zhang,

Kan,

Liang

et al. 2024

Metals

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High-entropy alloys (HEAs) attract much attention as possible radiation-resistant materials due to their several unique properties. In this work, the generation and evolution of the radiation damage response of an FeNiCrCoCu HEA and bulk Ni in the early stages were explored using molecular dynamics (MD). The design, concerned with investigating the irradiation tolerance of the FeNiCrCoCu HEA, encompassed the following: (1) The FeNiCrCoCu HEA structure was obtained through a hybrid method that combined Monte Carlo (MC) and MD vs. the random distribution of atoms. (2) Displacement cascades caused by different primary knock-on atom (PKA) energy levels (500 to 5000 eV) of the FeNiCrCoCu HEA vs. bulk Ni were simulated. There was almost no element segregation in bulk FeNiCrCoCu obtained with the MD/MC method by analyzing the Warren–Cowley short-range order (SRO) parameters. In this case, the atom distribution was similar to the random structure that was selected as a substrate to conduct the damage cascade process. A mass of defects (interstitials and vacancies) was generated primarily by PKA departure. The number of adatoms grew, which slightly roughened the surface, and the defects were distributed deeper as the PKA energy increased for both pure Ni and the FeNiCrCoCu HEA. At the time of thermal spike, one fascinating phenomenon occurred where the number of Frenkel pairs for HEA was more than that for pure Ni. However, we obtained the opposite result, that fewer Frenkel pairs survived in the HEA than in pure Ni in the final state of the damage cascade. The number and size of defect clusters grew with increasing PKA energy levels for both materials. Defects were suppressed in the HEA; that is to say, defects were “cowards”, behaving in an introverted manner according to the anthropomorphic rhetorical method.

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Analysis of MoS2 and WS2 nano-layers role on the radiation resistance of various Cu/MS2/Cu and Cu/MS2@Cu@MS2/Cu nanocomposites

et al. 2022

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Energy Cohesive Calculation for Some Pure Metals Using the Lennard-Jones Potential in Lammps Molecular Dynamics

Cited by 6 publications

References 8 publications

The role of various heterostructures on radiation tolerance of Cu-based nanocomposites

The role of various heterostructures on radiation tolerance of Cu-based nanocomposites

Defects Act in an “Introverted” Manner in FeNiCrCoCu High-Entropy Alloy under Primary Damage

Analysis of MoS2 and WS2 nano-layers role on the radiation resistance of various Cu/MS2/Cu and Cu/MS2@Cu@MS2/Cu nanocomposites

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