| 引用本文: | 龚建雄,周存龙,郭瑞,孟钰峰,李兴玉,王天翔.含裂纹多晶FeO/Fe拉伸力学性能的分子动力学研究[J].材料科学与工艺,2025,33(4):43-50.DOI:10.11951/j.issn.1005-0299.20240043. |
| GONG Jianxiong,ZHOU Cunlong,GUO Rui,MENG Yufeng,LI Xingyu,WANG Tianxiang.Molecular dynamics study on tensile mechanical properties of polycrystalline FeO/Fe with cracks[J].Materials Science and Technology,2025,33(4):43-50.DOI:10.11951/j.issn.1005-0299.20240043. |
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| 含裂纹多晶FeO/Fe拉伸力学性能的分子动力学研究 |
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龚建雄1,周存龙1,郭瑞1,孟钰峰1,李兴玉1,王天翔2
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(1.太原科技大学 机械工程学院 山西省冶金设备设计理论与技术重点实验室,太原 030024;2.山西太钢不锈钢精密带钢有限公司,太原 030024)
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| 摘要: |
| 针对机械除鳞工艺中因氧化皮结构复杂,其破裂机理及力学性能难以掌握、除鳞工艺参数难以精确设定的问题,本文采用分子动力学模拟方法,建立多晶FeO/Fe模型,设置裂纹缺陷,模拟单轴拉伸下应变率和裂纹位置对多晶FeO/Fe断裂变形的影响。研究表明:从中心对称参数可得原子紊乱程度不同,其由高到低的区域依次为裂纹缺陷>原始晶界>原始FeO/Fe界面>原始多晶内部；当应变率一定时,多晶FeO/Fe断裂行为有差异,完美模型(即无缺陷)及裂纹位于晶内、晶界时,失效方式为沿晶断裂；裂纹位于FeO/Fe界面时,失效方式为界面断裂。裂纹位于相同位置时,随着应变率从1×109 s-1增大到1×1010 s-1,位错总数量从51条增至105条,总长度从58.78 nm增至112.11 nm,模型塑性变形更强,抗拉强度逐渐升高,由2.21 GPa增大到3.25 GPa,且裂纹断裂程度逐渐减小。研究结果可对掌握氧化皮的破裂机理提供理论帮助,为精确除鳞工艺参数提供指导。 |
| 关键词: 多晶FeO/Fe 分子动力学 应变率 裂纹位置 位错 断裂 |
| DOI：10.11951/j.issn.1005-0299.20240043 |
| 分类号:TG142 |
| 文献标识码:A |
| 基金项目:国家自然科学基金资助项目(52375361)；中央引导地方科技发展资金项目(Z135050009017)；山西省科技创新人才团队项目(202204051002007)；山西省基础研究计划项目(202203021222192). |
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| Molecular dynamics study on tensile mechanical properties of polycrystalline FeO/Fe with cracks |
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GONG Jianxiong1, ZHOU Cunlong1, GUO Rui1, MENG Yufeng1, LI Xingyu1, WANG Tianxiang2
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(1.Shanxi Provincial Key Laboratory of Metal Lurgical Device Design Theory and Technology, School of Mechanical Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China; 2.Shanxi TISCO Stainless Steel Precision Strip Co., Ltd.,Taiyuan 030024, China)
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| Abstract: |
| To address the challenges in understanding the complex fracture mechanisms and mechanical properties of scale layers in mechanical descaling processes, as well as the difficulty in accurately setting descaling process parameters, this study utilizes molecular dynamics simulation methods to establish a polycrystalline FeO/Fe model with crack defects. The effects of strain rate and crack location on fracture deformation of polycrystalline FeO/Fe under uniaxial tensile were simulated. The research reveals that based on the central symmetry parameter, the degree of atomic disorder varies, with regions in descending order of disorder being the crack defect>original grain boundary>original FeO/Fe interface>original polycrystalline interior. When the strain rate is constant, different fracture behavior are observed in polycrystalline FeO/Fe. In the perfect model (without defects), the crack is located inside the grain or at grain boundaries, the failure mode is transgranular fracture.However, when the crack is located at the FeO/Fe interface, the failure mode shifts into interfacial fracture. For cracks located at the same position, as the strain rate increases from 1×109 s-1 to 1×1010 s-1, the total number of dislocations increases from 51 to 105, and the total length increases from 58.78 nm to 112.11 nm, indicating a higher plastic deformation in the model.Consequently, the tensile strength gradually increases from 2.21 GPa to 3.25 GPa while the extent of crack fracture diminishes. The research results of this paper can provide theoretical assistancein understanding the rupture mechanisms of oxide and offer guidance for accurately descaling process parameters. |
| Key words: polycrystalline FeO/Fe molecular dynamics strain rate crack location dislocation fracture |
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