Effect of incident energy on the configuration of Fe–Al nanoparticles, a molecular dynamics simulation of impact deposition

Yang, Jianyu; Hu, Wangyu; Tang, Jianfeng

doi:10.1039/c3ra43655a

Cited by 12 publications

(6 citation statements)

References 30 publications

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“…The experiment observed multi‐core nanoparticles with Ag bridging several Cu cores (), and these nanoparticles cannot be transformed into spherical configuration. Our growth simulations on Fe–Al and Ni–Al nanoalloy, which were fully miscible in bulk phase, obtained a spherical nanoparticle with alloyed core . This study investigated the impact deposition of Cu–Ag nanoparticle, which was immiscible in the bulk phase.…”

Section: Resultsmentioning

confidence: 99%

Impact growth structures of nanoalloys: Atomistic simulation on an immiscible Cu-Ag system

Tang

Yang

2014

Phys. Status Solidi B

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authoren The impact deposition of Ag (or Cu) atoms over Cu (or Ag) nanoparticle with truncated octahedral structure is studied by molecular dynamics. The embedded‐atom method is used to describe interatomic interactions. The simulations are performed at incident energies of 10 to 50 eV. The incident‐energy dependence of the deposition on configurations of Cu–Ag nanoparticles is analyzed. For the deposition of Ag atoms on Cu substrate, a perfect Cu‐core/Ag‐shell nanoparticle with truncated octahedral structure is obtained at all considered incident energies. A reversed core–shell nanoparticle with Cu covering the surface is observed at lower incident energies as Cu atoms are deposited on Ag substrate. An icosahedral multi‐core nanoparticle with Ag bridging several Cu cores is also observed with increased incident energy to 50 eV. These simulation results well agree with the experimental observations. The transformation from truncated octahedron to icosahedron is attributed to the incident energy and immiscibility of Cu–Ag.

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Section: Resultsmentioning

confidence: 99%

Impact growth structures of nanoalloys: Atomistic simulation on an immiscible Cu-Ag system

Tang

Yang

2014

Phys. Status Solidi B

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“…A realistic interatomic potential with AEAM formalism was used. The AEAM potential had been proven effective in describing NiAl, [20,26] FeAl, [27,28] and MgAl [29,30] nanoparticles and successfully been applied to study the bulk, surface, and clusters of metals and alloys. To check the validity of AEAM in the three systems, the heats of formation (∆H) for the three possible intermetallics M 3 Al (L12), MAl (B2), and MAl 3 (L12) and surface energies of the four metals were determined and are listed in Tables 1 and 2.…”

Section: Simulation Detailsmentioning

confidence: 99%

Sintering reaction and microstructure of MAl (M = Ni, Fe, and Mg) nanoparticles through molecular dynamics simulation*

et al. 2020

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The sintering–alloying processes of nickel (Ni), iron (Fe), and magnesium (Mg) with aluminum (Al) nanoparticles were studied by molecular dynamics simulation with the analytic embedded-atom model (AEAM) potential. Potential energy, mean heterogeneous coordination number N A B , and surface atomic number N surf–A were used to monitor the sintering–reaction processes. The effects of surface segregation, heat of formation, and melting point on the sintering–alloying processes were discussed. Results revealed that sintering proceeded in two stages. First, atoms with low surface energy diffused onto the surface of atoms with high surface energy; second, metal atoms diffused with one another with increased system temperature to a threshold value. Under the same initial conditions, the sintering reaction rate of the three systems increased in the order MgAl < FeAl < NiAl. Depending on the initial reaction temperature, the final core–shell (FeAl and MgAl) and alloyed (NiAl and FeAl) nanoconfigurations can be observed.

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“…For the first time, the impact plastic behavior of Fe was observed on the atomic scale. Based on the first principles, Lu et al [17] conducted a non-equilibrium molecular-dynamics simulation of polycrystalline Fe and obtained the phase transition mechanism of Fe under impact compression. Huang et al [18] used the non-equilibrium molecular-dynamics method to simulate the shock compression response of a single crystal Fe model with multiple dislocation structures.…”

Section: Introductionmentioning

confidence: 99%

Molecular-Dynamics Study on the Impact Energy Release Characteristics of Fe–Al Energetic Jets

Jiang

2021

Materials

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Fe–Al energetic material releases a large amount of energy under impact loading; therefore, it can replace traditional materials and be used in new weapons. This paper introduces the macroscopic experiment and microscopic molecular-dynamics simulation research on the energy release characteristics of Fe–Al energetic jets under impact loading. A macroscopic dynamic energy acquisition test system was established to quantitatively obtain the composition of Fe–Al energetic jet reaction products. A momentum mirror impacting the Fe–Al particle molecular model was established and the microstructure evolution and impact thermodynamic response of Fe–Al particles under impact loading were analyzed. The mechanism of multi-scale shock-induced chemical reaction of Fe–Al energetic jets is discussed. The results show that the difference in velocity between Fe and Al atoms at the shock wave fronts is the cause of the shock-induced reaction; when the impact strength is low, the Al particles are disordered and amorphous, while the Fe particles remain in their original state and only the oxidation reaction of Al and a small amount intermetallic compound reaction occur. With the increase of impact strength, Al particles and Fe particles are completely disordered and amorphized in a high-temperature and high-pressure environment, fully mixed and penetrated. The temperature of the system rises rapidly, due to a violent thermite reaction, and the energy released by the jet shows an increasing trend; there is an impact intensity threshold, so that the jet release energy reaches the upper limit.

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Effect of incident energy on the configuration of Fe–Al nanoparticles, a molecular dynamics simulation of impact deposition

Cited by 12 publications

References 30 publications

Impact growth structures of nanoalloys: Atomistic simulation on an immiscible Cu-Ag system

Impact growth structures of nanoalloys: Atomistic simulation on an immiscible Cu-Ag system

Sintering reaction and microstructure of MAl (M = Ni, Fe, and Mg) nanoparticles through molecular dynamics simulation*

Molecular-Dynamics Study on the Impact Energy Release Characteristics of Fe–Al Energetic Jets

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