Molecular dynamics simulations of tensile mechanical properties and microstructures of Al-4.5Cu alloy: the role of temperature and strain rate

Huang, Xixi; Wang, Mingjie; Dai, Guixin

doi:10.1088/1361-651x/ac59d7

Cited by 2 publications

(2 citation statements)

References 42 publications

(45 reference statements)

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“…Curves depicting the variation in APE (average atomic potential energy) with temperature serve as an accurate representation of microstructural changes that occur during rapid cooling. These curves offer a clear and straightforward means of analysing the phase transition process within the system [21,22]. Generally, if a curve veers away from a straight line without any sudden shifts, it suggests that the system is amorphous.…”

Section: Average Atomic Potential Energymentioning

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: Average Atomic Potential Energymentioning

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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“…If the curve deviates from the straight line and changes gradually, but not abruptly, a phase transition occurs, and amorphous structures are formed. If the curve deviates significantly from the straight line and changes suddenly, crystals are generated in the system [24][25][26]. The change curves of the average atomic potential energy with the temperature for cooling rates of 1 × 10 13 K/s, 2 × 10 12 K/s, 2 × 10 11 K/s, and 2 × 10 10 K/s are shown in Figure 1.…”

Section: The Influence Of the Cooling Rate On The Cu95fe5 Alloy Struc...mentioning

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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Molecular dynamics simulations of tensile mechanical properties and microstructures of Al-4.5Cu alloy: the role of temperature and strain rate

Cited by 2 publications

References 42 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

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