Molecular dynamics simulation of the amorphization and alloying of a mechanically milled Fe-Cu system

Syarif, Junaidi; Gillette, V.H.; Hussien, Hussien A.; Badawy, Khaled; Jisrawi, N.

doi:10.1016/j.jnoncrysol.2022.121410

Cited by 4 publications

(2 citation statements)

References 55 publications

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“…In the subsequent temperature intervals, the shape of the first peak in the radial distribution function for systems with varying Fe contents all displayed symmetric, sharp peaks. These peaks were notably more pronounced than the other peaks, which strongly suggests that the system transitioned into a crystalline state [31,32]. In light of the aforementioned analyses, the phase transition temperature for each alloy system could be reliably derived.…”

Section: Radial Distribution Function Analysismentioning

confidence: 99%

Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes

Wang,

Gao,

Jin

et al. 2024

Materials

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To explore the crystalline arrangement of the alloy and the processes involving iron (Fe) precipitation, we employed molecular dynamics simulation with a cooling rate of 2 × 1010 for Cu100-XFeX (where X represents 1%, 3%, 5%, and 10%) alloy. The results reveal that when the Fe content was 1%, Fe atoms consistently remained uniformly distributed as the temperature of the alloy decreased. Further, there was no Fe atom aggregation phenomenon. The crystal structure was identified as an FCC-based Cu crystal, and Fe atoms existed in the matrix in solid solution form. When the Fe content was 3%, Fe atoms tended to aggregate with the decreasing temperature of the alloy. Moreover, the proportion of BCC crystal structure exhibited no obvious changes, and the crystal structure remained FCC-based Cu crystal. When the Fe content was between 5% and 10%, the Fe atoms exhibited obvious aggregation with the decreasing temperature of the alloy. At the same time, the aggregation phenomenon was found to be more significant with a higher Fe content. Fe atom precipitation behaviour can be delineated into three distinct stages. The initial stage involves the gradual accumulation of Fe clusters, characterised by a progressively stable cluster size. This phenomenon arises due to the interplay between atomic attraction and the thermal motion of Fe-Fe atoms. In the second stage, small Fe clusters undergo amalgamation and growth. This growth is facilitated by non-diffusive local structural rearrangements of atoms within the alloy. The third and final stage represents a phase of equilibrium where both the size and quantity of Fe clusters remain essentially constant following the crystallisation of the alloy.

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Section: Radial Distribution Function Analysismentioning

confidence: 99%

Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes

Wang,

Gao,

Jin

et al. 2024

Materials

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“…The molecular dynamics (MD) method allows researchers to directly and distinctly observe the macroscopic deformation of crystalline materials, and can reveal the micro-mechanisms underlying the deformation. Syarif [12] used the MD simulation method to simulate the severe plastic deformation of single crystal Cu, and to examine the evolution of dislocation structures (for example, dislocation proliferation, dislocation pile-ups, and grain boundary movement) in the deformation mechanism of face-centered cubic nano-crystalline metals. The impact on the macroscopic properties was also explored.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Research on Fe Precipitation Behavior of Cu95Fe5 Alloys during Rapid Cooling

Wang,

Gao,

Lai

et al. 2024

Metals

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To investigate structural changes, the Cu95Fe5 alloy system was subjected to cooling rates of 1 × 1013 K/s, 2 × 1012 K/s, 2 × 1011 K/s, and 2 × 1010 K/s using the molecular dynamics simulation method. The results revealed that decreasing the cooling rate caused an increase in the phase transition temperature. Further, the structure of the alloy system exhibited a tendency towards increased stability following cooling at lower cooling rates. The Fe precipitation behavior of the Cu95Fe5 alloys during cooling at the rate of 2 × 1010 K/s was further explored, with the results suggesting that the formation and growth of the Fe cluster is a continuous process governed by the nucleation and growth mechanism. The size and number of Fe clusters formed at different stages were found to be affected by three factors, namely, the interaction force between the Fe atoms, the diffusion ability of the Fe atoms, and the interfacial energy between the Fe cluster and Cu matrix. When the alloy temperature exceeded 1400 K, the accumulation of the Fe atoms was facilitated by their strong interaction. However, the high temperatures and the large diffusion coefficient of the Fe atoms acted as inhibitors to the growth of Fe clusters, despite the intense thermal activities. As the temperature was reduced from 1400 K to 1050 K, the Fe atoms moved with a reduced intensity in a narrower area, and both the number of Fe atoms in the largest cluster and the number of clusters increased due to the action of the interaction force between the Fe atoms. Upon lowering the temperature from 1050 K to 887 K, the size of the largest Fe cluster increased rapidly, while the number of clusters decreased gradually. The growth of the largest Fe cluster could be partly attributed to the diffusion of single Fe atoms into the cluster under the action of the interaction force between the Fe atoms, in addition to the gathering and combination of multiple clusters. When the temperature was lowered from 967 K to 887 K, the diffusion coefficient of the Fe atoms approached 0, indicating that the non-diffusive local structure rearrangements of atoms dominated in the system structure change process. The interface energy governed the combination of the Fe clusters in this stage. At a temperature below 887 K, the alloy crystallized, the activities of the Fe atoms were reduced due to a low temperature, and the movement range of the Fe atoms was small at a fast cooling rate. As such, both the size and number of Fe clusters showed no obvious changes.

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Mechanism of formaldehyde oxidation catalyzed by doped graphene single atom catalysts: Density functional theory study

Liu

Niu²,

Liu³

et al. 2022

Molecular Catalysis

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Molecular dynamics simulation of the amorphization and alloying of a mechanically milled Fe-Cu system

Cited by 4 publications

References 55 publications

Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes

Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes

Molecular Dynamics Research on Fe Precipitation Behavior of Cu95Fe5 Alloys during Rapid Cooling

Mechanism of formaldehyde oxidation catalyzed by doped graphene single atom catalysts: Density functional theory study

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