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<p>Porous structures are materials with interconnected networks of small pores or voids. These structures have a high surface area-to-volume ratio, allowing for enhanced physical properties. In current computational research, we described the porosity ratio and carbon nanotube (CNT) effects (simultaneously) on mechanical performance of pristine porous iron (Fe) matrix for the first time. Here, molecular dynamics (MD) approach was used in two main phases. Firstly, the equilibrium behavior of modeled structures reported by temperature and total energy changes as a function of simulation time. Then, the mechanical performance of equilibrated samples was introduced via tensile test procedure. MD outputs showed the appropriate structural stability of designed atom-base matrix by total energy convergence to − 3.96&#xa0;eV after 10 ns. Furthermore, mechanical calculations predicted that the porosity parameter decreased the mechanical strength of designed ideal Fe matrix. Numerically, the ultimate strength and Young’s modulus of porous matrix decreased to 12.53&#xa0;MPa and 16.12&#xa0;GPa (respectively) in the presence of 10% porosity. This atomic procedure caused the weight of pristine sample decreased and sample gets appropriate for various applications. Also, MD simulations indicated that the mechanical strength decrease in porous iron matrix (rather to ideal matrix) can be modified by inserting CNT nanostructure to them. Numerically, the ultimate strength and Young’s modulus of porous sample increased to 168.05&#xa0;MPa and 203.29&#xa0;GPa, respectively. We expected that these results improved the mechanical behavior of iron-based porous matrixes in actual mechanical applications of them in aerospace and automotive industries.</p>

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Computational Study of Mechanical Behavior of Porous Iron Matrix in the Presence of Carbon-Based Nanoparticle: Molecular Dynamics Approach

  • 期刊论文

  • 发表日期：

    2025年5月14日

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  • Majid Samadian,
  • Mohammad Amin Hemmatpour-Khotbesara,
  • Roozbeh Sabetvand

摘要

Porous structures are materials with interconnected networks of small pores or voids. These structures have a high surface area-to-volume ratio, allowing for enhanced physical properties. In current computational research, we described the porosity ratio and carbon nanotube (CNT) effects (simultaneously) on mechanical performance of pristine porous iron (Fe) matrix for the first time. Here, molecular dynamics (MD) approach was used in two main phases. Firstly, the equilibrium behavior of modeled structures reported by temperature and total energy changes as a function of simulation time. Then, the mechanical performance of equilibrated samples was introduced via tensile test procedure. MD outputs showed the appropriate structural stability of designed atom-base matrix by total energy convergence to − 3.96 eV after 10 ns. Furthermore, mechanical calculations predicted that the porosity parameter decreased the mechanical strength of designed ideal Fe matrix. Numerically, the ultimate strength and Young’s modulus of porous matrix decreased to 12.53 MPa and 16.12 GPa (respectively) in the presence of 10% porosity. This atomic procedure caused the weight of pristine sample decreased and sample gets appropriate for various applications. Also, MD simulations indicated that the mechanical strength decrease in porous iron matrix (rather to ideal matrix) can be modified by inserting CNT nanostructure to them. Numerically, the ultimate strength and Young’s modulus of porous sample increased to 168.05 MPa and 203.29 GPa, respectively. We expected that these results improved the mechanical behavior of iron-based porous matrixes in actual mechanical applications of them in aerospace and automotive industries.