Hugoniot States and Mie–Grüneisen Equation of State of Iron Estimated Using Molecular Dynamics
The objective of this study was to develop a micromechanical approach for determining the Mie–Grüneisen EOS parameters of iron under the Hugoniot states. The multiscale shock technique (MSST) coupled with molecular dynamics (MD) simulations was employed to describe the shocked Hugoniot relation of s...
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MDPI AG
2021-06-01
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| Series: | Crystals |
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| author | Yuntian Wang Xiangguo Zeng Huayan Chen Xin Yang Fang Wang Jun Ding |
| author_facet | Yuntian Wang Xiangguo Zeng Huayan Chen Xin Yang Fang Wang Jun Ding |
| author_sort | Yuntian Wang |
| collection | DOAJ |
| description | The objective of this study was to develop a micromechanical approach for determining the Mie–Grüneisen EOS parameters of iron under the Hugoniot states. The multiscale shock technique (MSST) coupled with molecular dynamics (MD) simulations was employed to describe the shocked Hugoniot relation of single-crystal (SC) and nanocrystalline (NC) iron under high pressures. The Mie–Grüneisen equation of state (EOS) parameters, the cold pressure (<i>P<sub>c</sub></i>), the cold energy (<i>E<sub>c</sub></i>), the Grüneisen coefficient (<i>γ</i>), and the melting temperature (<i>T<sub>m</sub></i>) are discussed. The error between SC and NC iron results was found to be less than 1.5%. Interestingly, the differences in Hugoniot state (<i>P<sub>H</sub></i>) and the internal energy between SC and NC iron were insignificant, which shows that the effect of grain size (GS) under high pressures was not significant. The <i>P<sub>c</sub></i> and <i>E<sub>c</sub></i> of SC and NC iron calculated based on the Morse potential were almost the same with those calculated based on the Born–Mayer potential; however, those calculated based on the Born–Mayer potential were a little larger at high pressures. In addition, several empirical and theoretical models were compared for the calculation of <i>γ</i> and <i>T<sub>m</sub></i>. The Mie–Grüneisen EOSs were shown on the 3D contour space; the pressure obtained with the Hugoniot curves as the reference was larger than that obtained with the cold curves as the reference. |
| first_indexed | 2024-03-10T10:32:33Z |
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| language | English |
| last_indexed | 2024-03-10T10:32:33Z |
| publishDate | 2021-06-01 |
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| series | Crystals |
| spelling | doaj.art-b95a430a0d0645d5b094d165d044fe702023-11-21T23:31:51ZengMDPI AGCrystals2073-43522021-06-0111666410.3390/cryst11060664Hugoniot States and Mie–Grüneisen Equation of State of Iron Estimated Using Molecular DynamicsYuntian Wang0Xiangguo Zeng1Huayan Chen2Xin Yang3Fang Wang4Jun Ding5MOE Key Laboratory of Deep Earth Science and Engineering, College of Architecture and Environment, Sichuan University, Chengdu 610065, ChinaMOE Key Laboratory of Deep Earth Science and Engineering, College of Architecture and Environment, Sichuan University, Chengdu 610065, ChinaMOE Key Laboratory of Deep Earth Science and Engineering, College of Architecture and Environment, Sichuan University, Chengdu 610065, ChinaState Key Laboratory of Geohazard Prevention and Geoenvironment Protection, Chengdu University of Technology, Chengdu 610059, ChinaSchool of Materials and Energy, Southwest University, Chongqing 400715, ChinaCollege of Mechanical Engineering, Chongqing University of Technology, Chongqing 400054, ChinaThe objective of this study was to develop a micromechanical approach for determining the Mie–Grüneisen EOS parameters of iron under the Hugoniot states. The multiscale shock technique (MSST) coupled with molecular dynamics (MD) simulations was employed to describe the shocked Hugoniot relation of single-crystal (SC) and nanocrystalline (NC) iron under high pressures. The Mie–Grüneisen equation of state (EOS) parameters, the cold pressure (<i>P<sub>c</sub></i>), the cold energy (<i>E<sub>c</sub></i>), the Grüneisen coefficient (<i>γ</i>), and the melting temperature (<i>T<sub>m</sub></i>) are discussed. The error between SC and NC iron results was found to be less than 1.5%. Interestingly, the differences in Hugoniot state (<i>P<sub>H</sub></i>) and the internal energy between SC and NC iron were insignificant, which shows that the effect of grain size (GS) under high pressures was not significant. The <i>P<sub>c</sub></i> and <i>E<sub>c</sub></i> of SC and NC iron calculated based on the Morse potential were almost the same with those calculated based on the Born–Mayer potential; however, those calculated based on the Born–Mayer potential were a little larger at high pressures. In addition, several empirical and theoretical models were compared for the calculation of <i>γ</i> and <i>T<sub>m</sub></i>. The Mie–Grüneisen EOSs were shown on the 3D contour space; the pressure obtained with the Hugoniot curves as the reference was larger than that obtained with the cold curves as the reference.https://www.mdpi.com/2073-4352/11/6/664multiscale shock techniqueironhugoniot statesMie–Grüneisen equation of state parametersmolecular dynamics |
| spellingShingle | Yuntian Wang Xiangguo Zeng Huayan Chen Xin Yang Fang Wang Jun Ding Hugoniot States and Mie–Grüneisen Equation of State of Iron Estimated Using Molecular Dynamics Crystals multiscale shock technique iron hugoniot states Mie–Grüneisen equation of state parameters molecular dynamics |
| title | Hugoniot States and Mie–Grüneisen Equation of State of Iron Estimated Using Molecular Dynamics |
| title_full | Hugoniot States and Mie–Grüneisen Equation of State of Iron Estimated Using Molecular Dynamics |
| title_fullStr | Hugoniot States and Mie–Grüneisen Equation of State of Iron Estimated Using Molecular Dynamics |
| title_full_unstemmed | Hugoniot States and Mie–Grüneisen Equation of State of Iron Estimated Using Molecular Dynamics |
| title_short | Hugoniot States and Mie–Grüneisen Equation of State of Iron Estimated Using Molecular Dynamics |
| title_sort | hugoniot states and mie gruneisen equation of state of iron estimated using molecular dynamics |
| topic | multiscale shock technique iron hugoniot states Mie–Grüneisen equation of state parameters molecular dynamics |
| url | https://www.mdpi.com/2073-4352/11/6/664 |
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