Effect of Finite Size on the Thermal Conductivity of MgO: A Molecular Dynamics Study

Lotfalinezhad, Alireza; Rajabpour, Ali; Sadat Sakak, Seyed Abbas

doi:10.22084/jrstan.2025.31739.1272

اخذ مجوز راه اندازی 5 عنوان نشریه ی جدید از وزارت علوم ، تحقیقات و فناوری

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	Effect of Finite Size on the Thermal Conductivity of MgO: A Molecular Dynamics Study
Journal of Stress Analysis
مقاله 9، دوره 9، شماره 1، 2025، صفحه 109-117 اصل مقاله (1.4 M)
نوع مقاله: Original Research Paper
شناسه دیجیتال (DOI): 10.22084/jrstan.2025.31739.1272
نویسندگان
Alireza Lotfalinezhad¹؛ Ali Rajabpour^* ²؛ Seyed Abbas Sadat Sakak²
¹Department of Mechanical Engineering, K. N. Toosi University of Technology, Tehran, Iran.
²Department of Mechanical Engineering, Imam Khomeini International University, Qazvin, Iran.
چکیده
Magnesium oxide (MgO) nanostructures have garnered considerable interest due to their distinctive characteristics, including a high surface-to-volume ratio, enhanced chemical reactivity, and exceptional thermal and mechanical stability. In this study, the thermal conductivity of MgO nanostructures was systematically investigated across various simulation configurations by using molecular dynamics study (MD) and Born–Mayer–Huggins potential. Two sets of simulations were conducted: one involving nanostructures of varying lengths with a fixed cross-sectional width, and another involving structures of constant length with variable cross-sectional widths. The results demonstrate a clear positive correlation between crystal length and thermal conductivity at room temperature, with conductivity values approaching approximately 27W·m⁻¹·K⁻¹ for sufficiently long structures. In contrast, variations in cross-sectional width were found to have negligible impact on thermal conductivity (ranging from 11.9 to 12.5W·m⁻¹·K⁻¹), indicating that length plays a more dominant role in heat transport within MgO nanostructures. The data presented in this study may also exhibit up to a 5% deviation from the actual values.
کلیدواژه‌ها
Thermal conductivity؛ MD؛ Magnesium oxide؛ Nanostructures

مراجع
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Effect of Finite Size on the Thermal Conductivity of MgO: A Molecular Dynamics Study