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Molecular dynamics simulations of solid-state sintering in Fe35Ni alloy: understanding the process at the atomic scale

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Abstract

This study employed molecular dynamics simulation to investigate the behavior of Fe35Ni atoms during the melting and sintering processes. The nanoparticle’s melting temperature was initially determined, and its melting behavior was subsequently examined. The sintering of two individual particles and a multiparticle system was analyzed to observe morphological changes. The basic understanding of sintering behavior at atomic scale was explored by examining the relationship between sintering temperature and process parameters like radius ratio, dihedral angle, radial distribution function, and mean square displacement. A complete sintering cycle, heating-holding-cooling, was simulated in this work. A detailed analysis focused on an 8-nm particle size to gain insights into sintering behavior and sintering mechanism. The mechanisms involved during sintering were found to be surface diffusion and grain boundary diffusion. Diffusivity of atoms at higher sintering temperature is around 10 times higher than diffusivity at lower sintering temperature indicates faster sintering at higher temperature. The study also delves into the sintering behavior of multiparticle nanoparticles system. The bulk diffusion, volume diffusion, and dislocation assist densification mechanism, i.e., sintering due to plastic flow was observed during multiparticle system. Furthermore, it is anticipated that the molecular dynamics simulation model developed in this work will serve as the foundation for multiscale modelling of sintering phenomena.

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Acknowledgement

We acknowledge National Supercomputing Mission (NSM) for providing computing resources of Param Sanganak at IIT Kanpur, which is implemented by C-DAC and supported by the Ministry of Electronics and Information Technology (MeitY) and Department of Science and Technology (DST), Government of India. We also acknowledge the HPC facility provided by CC, IIT Kanpur.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, Indian Institute of Technology, Kanpur, 208016, India

    Sandeep Kumar Sahni, Somnath Bhowmick & Anish Upadhyaya

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  1. Sandeep Kumar Sahni
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  2. Somnath Bhowmick
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  3. Anish Upadhyaya
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SKS provided conceptualization, methodology, software, investigation, formal analysis, validation, and writing—original draft. SB conducted resources, supervision, and writing—review & editing. AU performed resources, supervision, and writing—review & editing.

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Correspondence to Anish Upadhyaya.

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Sahni, S.K., Bhowmick, S. & Upadhyaya, A. Molecular dynamics simulations of solid-state sintering in Fe35Ni alloy: understanding the process at the atomic scale. J Mater Sci 59, 2954–2973 (2024). https://doi.org/10.1007/s10853-024-09404-y

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