{"title":"制备工艺参数和石墨烯增强对增材制造AlSi10Mg合金力学行为的影响:分子动力学模拟研究","authors":"Sunita K. Srivastava, N. Rajesh Mathivanan","doi":"10.1007/s00894-025-06354-3","DOIUrl":null,"url":null,"abstract":"<div><h3>Context</h3><p>AlSi10Mg alloy is among the most widely recognised aluminium alloys due to its dimensional stability and exceptional properties for additive manufacturing. However, the alloy’s performance can be improved and optimized through appropriate reinforcement and control of the manufacturing process parameters. This work focuses on the impact of process parameters (laser power, scan speed and layer thickness) and graphene reinforcement on the mechanical properties of SLM-fabricated AlSi10Mg alloy. The results indicate that, increasing the laser power within the studied range enhances both tensile and compressive strength. Furthermore, reducing the laser scanning speed improved these properties, although further reduction beyond a threshold value minimizes the impact. However, increasing the layer thickness while maintaining the same laser power reduces the material properties, the effect can be mitigated by supplying more laser energy. The addition of graphene as reinforcement has markedly improved the composite properties, improving its elastic and plastic behaviour. The graphene reinforcement also improved the stiffness, yield strength, toughness, and ultimate strength making it a highly effective way to enhance the AlSi10Mg alloy performance.</p><h3>Methods</h3><p>In this study, molecular dynamics (MD) was performed to model the selective laser melting (SLM) process using LAMMPS (large-scale atomic/molecular massively parallel simulator) software. The simulation setup was programmed to analyse the impact of process parameters, including laser power (500, 600, and 700 μW), scanning speed (1, 1.5, and 2 nm/ps) and layer thickness (two and three-particle layer system) on the mechanical properties (tensile and compressive strength) of AlSi10Mg alloy. Additionally, the impact of graphene reinforcement was also examined using nano-scale simulation. The simulation provides insights into both the SLM process and the mechanical behaviour of the alloy and its composite under different processing conditions.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 5","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Effect of fabrication process parameters and graphene reinforcement on mechanical behaviour of additively manufactured AlSi10Mg alloy: A molecular dynamics simulation study\",\"authors\":\"Sunita K. Srivastava, N. Rajesh Mathivanan\",\"doi\":\"10.1007/s00894-025-06354-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><h3>Context</h3><p>AlSi10Mg alloy is among the most widely recognised aluminium alloys due to its dimensional stability and exceptional properties for additive manufacturing. However, the alloy’s performance can be improved and optimized through appropriate reinforcement and control of the manufacturing process parameters. This work focuses on the impact of process parameters (laser power, scan speed and layer thickness) and graphene reinforcement on the mechanical properties of SLM-fabricated AlSi10Mg alloy. The results indicate that, increasing the laser power within the studied range enhances both tensile and compressive strength. Furthermore, reducing the laser scanning speed improved these properties, although further reduction beyond a threshold value minimizes the impact. However, increasing the layer thickness while maintaining the same laser power reduces the material properties, the effect can be mitigated by supplying more laser energy. The addition of graphene as reinforcement has markedly improved the composite properties, improving its elastic and plastic behaviour. The graphene reinforcement also improved the stiffness, yield strength, toughness, and ultimate strength making it a highly effective way to enhance the AlSi10Mg alloy performance.</p><h3>Methods</h3><p>In this study, molecular dynamics (MD) was performed to model the selective laser melting (SLM) process using LAMMPS (large-scale atomic/molecular massively parallel simulator) software. The simulation setup was programmed to analyse the impact of process parameters, including laser power (500, 600, and 700 μW), scanning speed (1, 1.5, and 2 nm/ps) and layer thickness (two and three-particle layer system) on the mechanical properties (tensile and compressive strength) of AlSi10Mg alloy. Additionally, the impact of graphene reinforcement was also examined using nano-scale simulation. The simulation provides insights into both the SLM process and the mechanical behaviour of the alloy and its composite under different processing conditions.</p></div>\",\"PeriodicalId\":651,\"journal\":{\"name\":\"Journal of Molecular Modeling\",\"volume\":\"31 5\",\"pages\":\"\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2025-04-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Modeling\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s00894-025-06354-3\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"BIOCHEMISTRY & MOLECULAR BIOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Modeling","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s00894-025-06354-3","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
Effect of fabrication process parameters and graphene reinforcement on mechanical behaviour of additively manufactured AlSi10Mg alloy: A molecular dynamics simulation study
Context
AlSi10Mg alloy is among the most widely recognised aluminium alloys due to its dimensional stability and exceptional properties for additive manufacturing. However, the alloy’s performance can be improved and optimized through appropriate reinforcement and control of the manufacturing process parameters. This work focuses on the impact of process parameters (laser power, scan speed and layer thickness) and graphene reinforcement on the mechanical properties of SLM-fabricated AlSi10Mg alloy. The results indicate that, increasing the laser power within the studied range enhances both tensile and compressive strength. Furthermore, reducing the laser scanning speed improved these properties, although further reduction beyond a threshold value minimizes the impact. However, increasing the layer thickness while maintaining the same laser power reduces the material properties, the effect can be mitigated by supplying more laser energy. The addition of graphene as reinforcement has markedly improved the composite properties, improving its elastic and plastic behaviour. The graphene reinforcement also improved the stiffness, yield strength, toughness, and ultimate strength making it a highly effective way to enhance the AlSi10Mg alloy performance.
Methods
In this study, molecular dynamics (MD) was performed to model the selective laser melting (SLM) process using LAMMPS (large-scale atomic/molecular massively parallel simulator) software. The simulation setup was programmed to analyse the impact of process parameters, including laser power (500, 600, and 700 μW), scanning speed (1, 1.5, and 2 nm/ps) and layer thickness (two and three-particle layer system) on the mechanical properties (tensile and compressive strength) of AlSi10Mg alloy. Additionally, the impact of graphene reinforcement was also examined using nano-scale simulation. The simulation provides insights into both the SLM process and the mechanical behaviour of the alloy and its composite under different processing conditions.
期刊介绍:
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.