Ab Initio Calculations on Elastic Properties of IF Steel Matrix Phase at High Temperature Based on Lattice Expansion Theory
Elucidating the evolution law of the elastic properties of the matrix phase is of great significance for the control of steel properties and quality during continuous casting and subsequent heat treatment. In this paper, thermal expansion experiments and ab initio calculations are used to study the...
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doaj-d54fd3bbd84a4bf88b6509e64ed0a4e62020-11-25T03:01:10ZengMDPI AGMetals2075-47012020-02-0110228310.3390/met10020283met10020283Ab Initio Calculations on Elastic Properties of IF Steel Matrix Phase at High Temperature Based on Lattice Expansion TheorySongyuan Ai0Mujun Long1Siyuan Zhang2Dengfu Chen3Zhihua Dong4Peng Liu5Yanming Zhang6Huamei Duan7State Key Laboratory of Coal Mine Disaster Dynamics & Control, College of Materials Science and Engineering, Chongqing University, Chongqing 400044, ChinaState Key Laboratory of Coal Mine Disaster Dynamics & Control, College of Materials Science and Engineering, Chongqing University, Chongqing 400044, ChinaState Key Laboratory of Coal Mine Disaster Dynamics & Control, College of Materials Science and Engineering, Chongqing University, Chongqing 400044, ChinaState Key Laboratory of Coal Mine Disaster Dynamics & Control, College of Materials Science and Engineering, Chongqing University, Chongqing 400044, ChinaDepartment of Materials Science and Engineering, KTH-Royal of Technology, 10044 Stockholm, SE, SwedenState Key Laboratory of Coal Mine Disaster Dynamics & Control, College of Materials Science and Engineering, Chongqing University, Chongqing 400044, ChinaState Key Laboratory of Coal Mine Disaster Dynamics & Control, College of Materials Science and Engineering, Chongqing University, Chongqing 400044, ChinaState Key Laboratory of Coal Mine Disaster Dynamics & Control, College of Materials Science and Engineering, Chongqing University, Chongqing 400044, ChinaElucidating the evolution law of the elastic properties of the matrix phase is of great significance for the control of steel properties and quality during continuous casting and subsequent heat treatment. In this paper, thermal expansion experiments and ab initio calculations are used to study the elastic properties of the interstitial free (IF) steel matrix phase in different magnetic states and crystal structures. The results show that the bulk modulus <i>B</i> and the tetragonal shear elastic constant <i>C’</i> for the entire temperature range decrease with increasing temperature, but <i>C<sub>44</sub></i> is the opposite. While from paramagnetic (PM) to ferromagnetic (FM) state, <i>C’</i>(<i>C<sub>44</sub></i>) have changed ~188% (~27%), <i>B</i> increases by ~55% during the crystal structure change (fcc→bcc). With the FM to PM state, the Zener anisotropy parameter increases sharply, and Young’s modulus decreases significantly in the [001] direction; the maximum difference is ~76 GPa. The evolution rate of average Young’s modulus in single bcc-phase FM (fcc-phase PM) range reaches ~5.5(~5.6) × 10<sup>−2</sup> GPa K<sup>−1</sup>. The research provides an effective method for ab initio calculation of the elastic properties of interstitial free and ultra-low carbon steels at high temperature, also furnishing a basis for the application of ab initio calculations to the high temperature performance of steel materials.https://www.mdpi.com/2075-4701/10/2/283if steelab initioelastic propertiesmagnetic statescrystal structures |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Songyuan Ai Mujun Long Siyuan Zhang Dengfu Chen Zhihua Dong Peng Liu Yanming Zhang Huamei Duan |
| spellingShingle |
Songyuan Ai Mujun Long Siyuan Zhang Dengfu Chen Zhihua Dong Peng Liu Yanming Zhang Huamei Duan Ab Initio Calculations on Elastic Properties of IF Steel Matrix Phase at High Temperature Based on Lattice Expansion Theory Metals if steel ab initio elastic properties magnetic states crystal structures |
| author_facet |
Songyuan Ai Mujun Long Siyuan Zhang Dengfu Chen Zhihua Dong Peng Liu Yanming Zhang Huamei Duan |
| author_sort |
Songyuan Ai |
| title |
Ab Initio Calculations on Elastic Properties of IF Steel Matrix Phase at High Temperature Based on Lattice Expansion Theory |
| title_short |
Ab Initio Calculations on Elastic Properties of IF Steel Matrix Phase at High Temperature Based on Lattice Expansion Theory |
| title_full |
Ab Initio Calculations on Elastic Properties of IF Steel Matrix Phase at High Temperature Based on Lattice Expansion Theory |
| title_fullStr |
Ab Initio Calculations on Elastic Properties of IF Steel Matrix Phase at High Temperature Based on Lattice Expansion Theory |
| title_full_unstemmed |
Ab Initio Calculations on Elastic Properties of IF Steel Matrix Phase at High Temperature Based on Lattice Expansion Theory |
| title_sort |
ab initio calculations on elastic properties of if steel matrix phase at high temperature based on lattice expansion theory |
| publisher |
MDPI AG |
| series |
Metals |
| issn |
2075-4701 |
| publishDate |
2020-02-01 |
| description |
Elucidating the evolution law of the elastic properties of the matrix phase is of great significance for the control of steel properties and quality during continuous casting and subsequent heat treatment. In this paper, thermal expansion experiments and ab initio calculations are used to study the elastic properties of the interstitial free (IF) steel matrix phase in different magnetic states and crystal structures. The results show that the bulk modulus <i>B</i> and the tetragonal shear elastic constant <i>C’</i> for the entire temperature range decrease with increasing temperature, but <i>C<sub>44</sub></i> is the opposite. While from paramagnetic (PM) to ferromagnetic (FM) state, <i>C’</i>(<i>C<sub>44</sub></i>) have changed ~188% (~27%), <i>B</i> increases by ~55% during the crystal structure change (fcc→bcc). With the FM to PM state, the Zener anisotropy parameter increases sharply, and Young’s modulus decreases significantly in the [001] direction; the maximum difference is ~76 GPa. The evolution rate of average Young’s modulus in single bcc-phase FM (fcc-phase PM) range reaches ~5.5(~5.6) × 10<sup>−2</sup> GPa K<sup>−1</sup>. The research provides an effective method for ab initio calculation of the elastic properties of interstitial free and ultra-low carbon steels at high temperature, also furnishing a basis for the application of ab initio calculations to the high temperature performance of steel materials. |
| topic |
if steel ab initio elastic properties magnetic states crystal structures |
| url |
https://www.mdpi.com/2075-4701/10/2/283 |
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