Using Molecular Dynamic Simulation to Understand the Deformation Mechanism in Cu, Ni, and Equimolar Cu-Ni Polycrystalline Alloys
The grain boundaries and dislocations play an important role in understanding the deformation behavior in polycrystalline materials. In this paper, the deformation mechanism of Cu, Ni, and equimolar Cu-Ni alloy was investigated using molecular dynamic simulation. The interaction between dislocations...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-03-01
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| Series: | Alloys |
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| Online Access: | https://www.mdpi.com/2674-063X/2/1/5 |
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| author | Sepehr Yazdani Veronique Vitry |
| author_facet | Sepehr Yazdani Veronique Vitry |
| author_sort | Sepehr Yazdani |
| collection | DOAJ |
| description | The grain boundaries and dislocations play an important role in understanding the deformation behavior in polycrystalline materials. In this paper, the deformation mechanism of Cu, Ni, and equimolar Cu-Ni alloy was investigated using molecular dynamic simulation. The interaction between dislocations and grain boundary motion during the deformation was monitored using the dislocation extraction algorithm. Moreover, the effect of stacking fault formation and atomic band structure on the deformation behavior was discussed. Results indicate that dislocations nucleate around the grain boundary in copper, the deformation in nickel changes from planar slip bands to wavy bands, and high density of dislocation accumulation as well as numerous kink and jog formations were observed for the equimolar Cu-Ni alloy. The highest density of the Shockley dislocation and stacking faults was formed in the equimolar Cu-Ni alloy which results in the appearance of a huge gliding stage in the stress–strain curve. The grain boundaries act as a sinking source for vacancy annihilation in Ni and Cu; however, this effect was not observed in an equimolar Cu-Ni alloy. Finally, radial distribution function was used to evaluate atom segregation in grain boundaries. |
| first_indexed | 2024-03-11T07:02:25Z |
| format | Article |
| id | doaj.art-478b72241c034a56900bc18f8685dc39 |
| institution | Directory Open Access Journal |
| issn | 2674-063X |
| language | English |
| last_indexed | 2024-03-11T07:02:25Z |
| publishDate | 2023-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Alloys |
| spelling | doaj.art-478b72241c034a56900bc18f8685dc392023-11-17T09:09:47ZengMDPI AGAlloys2674-063X2023-03-0121778810.3390/alloys2010005Using Molecular Dynamic Simulation to Understand the Deformation Mechanism in Cu, Ni, and Equimolar Cu-Ni Polycrystalline AlloysSepehr Yazdani0Veronique Vitry1Metallurgy Department, Faculty of Engineering, University of Mons, 20, Place du Parc, 7000 Mons, BelgiumMetallurgy Department, Faculty of Engineering, University of Mons, 20, Place du Parc, 7000 Mons, BelgiumThe grain boundaries and dislocations play an important role in understanding the deformation behavior in polycrystalline materials. In this paper, the deformation mechanism of Cu, Ni, and equimolar Cu-Ni alloy was investigated using molecular dynamic simulation. The interaction between dislocations and grain boundary motion during the deformation was monitored using the dislocation extraction algorithm. Moreover, the effect of stacking fault formation and atomic band structure on the deformation behavior was discussed. Results indicate that dislocations nucleate around the grain boundary in copper, the deformation in nickel changes from planar slip bands to wavy bands, and high density of dislocation accumulation as well as numerous kink and jog formations were observed for the equimolar Cu-Ni alloy. The highest density of the Shockley dislocation and stacking faults was formed in the equimolar Cu-Ni alloy which results in the appearance of a huge gliding stage in the stress–strain curve. The grain boundaries act as a sinking source for vacancy annihilation in Ni and Cu; however, this effect was not observed in an equimolar Cu-Ni alloy. Finally, radial distribution function was used to evaluate atom segregation in grain boundaries.https://www.mdpi.com/2674-063X/2/1/5molecular dynamic simulationpolycrystals deformationalloy |
| spellingShingle | Sepehr Yazdani Veronique Vitry Using Molecular Dynamic Simulation to Understand the Deformation Mechanism in Cu, Ni, and Equimolar Cu-Ni Polycrystalline Alloys Alloys molecular dynamic simulation polycrystals deformation alloy |
| title | Using Molecular Dynamic Simulation to Understand the Deformation Mechanism in Cu, Ni, and Equimolar Cu-Ni Polycrystalline Alloys |
| title_full | Using Molecular Dynamic Simulation to Understand the Deformation Mechanism in Cu, Ni, and Equimolar Cu-Ni Polycrystalline Alloys |
| title_fullStr | Using Molecular Dynamic Simulation to Understand the Deformation Mechanism in Cu, Ni, and Equimolar Cu-Ni Polycrystalline Alloys |
| title_full_unstemmed | Using Molecular Dynamic Simulation to Understand the Deformation Mechanism in Cu, Ni, and Equimolar Cu-Ni Polycrystalline Alloys |
| title_short | Using Molecular Dynamic Simulation to Understand the Deformation Mechanism in Cu, Ni, and Equimolar Cu-Ni Polycrystalline Alloys |
| title_sort | using molecular dynamic simulation to understand the deformation mechanism in cu ni and equimolar cu ni polycrystalline alloys |
| topic | molecular dynamic simulation polycrystals deformation alloy |
| url | https://www.mdpi.com/2674-063X/2/1/5 |
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