Article(id=1325141680881533060, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1325141422059434771, articleNumber=null, orderNo=null, doi=10.11858/gywlxb.20251288, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=research-article, receivedDate=1766937600000, receivedDateStr=2025-12-29, revisedDate=1769788800000, revisedDateStr=2026-01-31, acceptedDate=null, acceptedDateStr=null, onlineDate=1793867996663, onlineDateStr=2026-11-05, pubDate=1785859200000, pubDateStr=2026-08-05, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1793867996663, onlineIssueDateStr=2026-11-05, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1793867996663, creator=13701087609, updateTime=1793867996663, updator=13701087609, issue=Issue{id=1325141422059434771, tenantId=1146029695717560320, journalId=1255847867265597444, year='2026', volume='40', issue='8', pageStart='080101-1', pageEnd='080111-13', issueExtLink='null', onlineDate='null', pubDate='1785859200000', pubDateStr='2026-08-05', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=0, createTime=1793867934956, creator='13701087609', updateTime=1793868226120, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1325142643738551272, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1325141422059434771, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1325142643738551273, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1325141422059434771, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=080105-1, endPage=080105-13, ext={EN=ArticleExt(id=1325141682550866053, articleId=1325141680881533060, tenantId=1146029695717560320, journalId=1255847867265597444, language=EN, title=Effect of Nanocrystalline Grain Size on the Dynamic Structure and Damage of Iron, columnId=1325141422910878484, journalTitle=Chinese Journal of High Pressure Physics, columnName=Dynamic Damage and Failure of Metals and Alloys, runingTitle=null, highlight=null, articleAbstract=

Grain size effect is one of the key factors governing the dynamic mechanical response of metallic materials. Phase transformation iron is selected as the model material, and a series of nanocrystalline polycrystals with identical topology and grain orientation distributions but different grain sizes are constructed to investigate size effects under a fixed grain configuration. Molecular dynamics simulations show that, under high strain rate uniaxial compression, all models undergo elastic deformation, α→ε phase transition, and high-pressure phase plastic deformation. During the elastic stage, grain boundaries act as a soft layer, leading to lower stresses in the fine grain models than in the coarse grain model. After the structural phase transition, grain boundaries hinder the plastic development of the new phase, so that the fine grain models exhibit higher stress than the coarse grain models. At the onset of phase transition, the threshold of phase transition of smaller grains is lower, and the transformed phase in fine grains mainly forms stacking fault structures, whereas twinning structures appear in relatively larger grains. With increasing strain, the disappearance of twinning and the reconstruction of stacking faults are observed in large grains. Under high strain rate tension, shear strain of grain boundary in the large grain models is highly localized, readily forming continuous shear bands that serve as preferred paths of crack propagation. After grain refinement, shear strain of grain boundary gradually evolves into a diffuse mode, and the effective paths of crack propagation are constrained by the network of grain boundaries. The change of grain boundary effects leads to a non-monotonic variation of fracture strength with the grain size.

, authors=Jinmin YU1, Xiuxia GUO2, Zhiyu HE3, Jianli SHAO1, authorsList=Jinmin YU, Xiuxia GUO, Zhiyu HE, Jianli SHAO, authorCompany=null, correspAuthors=Jianli SHAO, authorNote=null, correspAuthorsNote=null, copyrightStatement=Copyright © 2026 Chinese Journal of High Pressure Physics. All rights reserved., copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1325141691732197536, articleId=1325141680881533060, tenantId=1146029695717560320, journalId=1255847867265597444, language=CN, title=纳米晶粒度效应对铁动态结构与损伤的影响, columnId=1325141423070262038, journalTitle=高压物理学报, columnName=金属及合金材料动态损伤破坏, runingTitle=null, highlight=null, articleAbstract=

晶粒度效应是影响金属材料动态力学性能的重要因素之一。以相变金属铁为研究对象,构建了拓扑结构与取向分布相同的不同纳米晶粒度的铁模型,旨在考察特定晶粒分布状态下的尺寸效应。分子动力学模拟结果表明,不同晶粒度模型在高应变率单轴压缩下均经历了弹性变形、α→ε相变和高压相塑性变形等阶段。在弹性变形阶段,晶界起到了一定的软化层作用,导致细晶模型的应力低于粗晶模型的应力;结构相变发生后,晶界对新相的塑性发展起到阻碍作用,使细晶模型应力高于粗晶模型应力。相变发生时,小晶粒的相变阈值更低,相变后的新相形成层错结构,而在较大晶粒中出现孪晶结构。随着应变增加,在大晶粒中观察到孪晶的消失及层错的重构过程。在高应变率拉伸下,大晶粒中晶界的剪切应变高度局域化,易形成连续剪切带,并优先成为裂纹拓展通道;晶粒细化后,晶界剪切逐渐转变为弥散化模式,有效裂纹拓展路径受到晶界网络的约束。晶界作用的转变导致损伤断裂强度随晶粒尺寸变化呈现出非单调的变化规律。

, authors=于金民1, 郭秀霞2, 贺芝宇3, 邵建立1, authorsList=于金民, 郭秀霞, 贺芝宇, 邵建立, authorCompany=null, correspAuthors=邵建立, authorNote=

于金民(2000-),男,博士研究生,主要从事材料动态力学响应理论研究. E-mail:

, correspAuthorsNote=
邵建立(1979-),男,博士,教授,主要从事材料动态力学响应理论研究. E-mail:
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tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=EN, label=Fig. 7, caption=Microstructures (a) and shear strain (b) of polycrystalline Fe with grain sizes of 6.8, 10.8, and 26.0 nm at a strain of 0.14, and magnified views of the same region (c) (The highlighted yellow lines are used to identify stacking faults and twinning.), figureFileSmall=T8yQJUt3xmtasH6kKCcDpg==, figureFileBig=e0sRRXnqp12z534I/IoAWA==, tableContent=null), ArticleFig(id=1325141729132806361, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=CN, label=图7, caption=晶粒度为6.8、10.8和26.0 nm的多晶铁在应变为0.14时的微结构(a)、剪切应变(b)和同一区域的微结构放大图(c)(黄色高亮线是为了标识层错和孪晶结构), figureFileSmall=T8yQJUt3xmtasH6kKCcDpg==, figureFileBig=e0sRRXnqp12z534I/IoAWA==, tableContent=null), ArticleFig(id=1325141730374320346, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=EN, label=Fig. 8, caption=Evolution of dislocation density in the HCP phase as a function of strain for different grain sizes, figureFileSmall=Iwg7Xp7tM1Q6hNZBhlpKwA==, figureFileBig=4W5KT1Gc1cFgUowDJDIXgA==, tableContent=null), ArticleFig(id=1325141730449817819, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=CN, label=图8, caption=不同晶粒度下HCP相中的位错密度随应变的变化, figureFileSmall=Iwg7Xp7tM1Q6hNZBhlpKwA==, figureFileBig=4W5KT1Gc1cFgUowDJDIXgA==, tableContent=null), ArticleFig(id=1325141730697281756, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=EN, label=Fig. 9, caption=Detwinning process in the 26.0 nm grain-size system at strains of 0.15 (a), 0.17 (b), 0.19 (c), and 0.20 (d) (Arrows indicate the twin structures.), figureFileSmall=hkrMLYQN3Q2+z3OIJ07MnQ==, figureFileBig=5m6n9cqxggkbAuKAcNqEOA==, tableContent=null), ArticleFig(id=1325141730856665309, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=CN, label=图9, caption=晶粒度为26.0 nm时在0.15 (a)、0.17 (b)、0.19 (c)、0.20 (d)应变下的去孪晶化过程(箭头所指为孪晶结构), figureFileSmall=hkrMLYQN3Q2+z3OIJ07MnQ==, figureFileBig=5m6n9cqxggkbAuKAcNqEOA==, tableContent=null), ArticleFig(id=1325141731196403934, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=EN, label=Fig. 10, caption=Dislocation slip driven detwinning (a) and stacking-fault rearrangement (b) at high strains, figureFileSmall=E4Ut3fLjE8ilw9BO9u5wZQ==, figureFileBig=Nh/HcQAg/SDXNbBUI7AjUg==, tableContent=null), ArticleFig(id=1325141731989127392, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=CN, label=图10, caption=高应变下位错滑移驱动去孪晶(a)和层错重排(b)过程, figureFileSmall=E4Ut3fLjE8ilw9BO9u5wZQ==, figureFileBig=Nh/HcQAg/SDXNbBUI7AjUg==, tableContent=null), ArticleFig(id=1325141732131733729, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=EN, label=Fig. 11, caption=Tensile stress (a) and shear stress (b) as a function of strain, and variations of the peak tensile stress with grain size (c) and the initial grain boundary fraction (d) (The peak stress is plotted in absolute value, representing the fracture strength.), figureFileSmall=2YxZaA+Fq/rLGD7jVRBMpg==, figureFileBig=f7V99dJJLAwr/u9D7T091Q==, tableContent=null), ArticleFig(id=1325141732416946402, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=CN, label=图11, caption=拉应力-应变关系(a)、剪应力-应变关系(b)、峰值拉应力-晶粒尺寸关系 (c)以及峰值拉应力-初始晶界占比关系 (d)(峰值应力采用绝对值标注,代表断裂强度值), figureFileSmall=2YxZaA+Fq/rLGD7jVRBMpg==, figureFileBig=f7V99dJJLAwr/u9D7T091Q==, tableContent=null), ArticleFig(id=1325141733201281251, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=EN, label=Fig. 12, caption=Microstructures (a) and corresponding shear strain (b) and fracture images (c) for grain sizes of 19.9 nm at different tensile strain stages (In the microstructure maps, yellow atoms denote initial grain-boundary atoms, and orange arrows indicate grain boundary migration.), figureFileSmall=60sZ8n/6hjiaD5maFqL/kA==, figureFileBig=QuFGWCuPKAwyKDSxnS6W4w==, tableContent=null), ArticleFig(id=1325141734958694628, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=CN, label=图12, caption=晶粒尺寸为19.9 nm时不同拉伸应变阶段的微结构(a)、对应的剪切应变(b)以及断裂图像(c)(微结构中黄色原子表示初始晶界原子,橙色箭头代表该处发生了晶界迁移), figureFileSmall=60sZ8n/6hjiaD5maFqL/kA==, figureFileBig=QuFGWCuPKAwyKDSxnS6W4w==, tableContent=null), ArticleFig(id=1325141735411679461, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=EN, label=Fig. 13, caption=Microstructures (a) and corresponding shear strain (b) and fracture images (c) for grain sizes of 6.8 nm at different tensile strain stages (In the microstructure maps, yellow atoms denote initial grain-boundary atoms, and orange arrows indicate grain boundary migration.), figureFileSmall=MFLvyPhAa/bkHshtgkAwKw==, figureFileBig=JZWTc3E+Qo3LsleAj85Eiw==, tableContent=null), ArticleFig(id=1325141737064235238, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=CN, label=图13, caption=晶粒尺寸为6.8 nm时不同拉伸应变阶段的微结构(a)、对应的剪切应变(b)以及断裂图像(c)(微结构中黄色原子表示初始晶界原子,橙色箭头代表该处发生了晶界迁移), figureFileSmall=MFLvyPhAa/bkHshtgkAwKw==, figureFileBig=JZWTc3E+Qo3LsleAj85Eiw==, tableContent=null), ArticleFig(id=1325141737504637159, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=EN, label=Table 1, caption=Model specifications parameters, figureFileSmall=null, figureFileBig=null, tableContent=
ModelMean grain size/nmModel side length/mmNumber of atoms
  Note: All the models contain 10 grains.
14.39.262087
26.814.7259384
310.823.31048040
417.136.94201770
519.942.86570883
626.056.114844812
), ArticleFig(id=1325141739496931560, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1325141680881533060, language=CN, label=表1, caption=

模型规格参数

, figureFileSmall=null, figureFileBig=null, tableContent=
ModelMean grain size/nmModel side length/mmNumber of atoms
  Note: All the models contain 10 grains.
14.39.262087
26.814.7259384
310.823.31048040
417.136.94201770
519.942.86570883
626.056.114844812
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纳米晶粒度效应对铁动态结构与损伤的影响
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于金民 1 , 郭秀霞 2 , 贺芝宇 3 , 邵建立 1
高压物理学报 | 金属及合金材料动态损伤破坏 2026,40(8): 080105-1-080105-13
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高压物理学报 |金属及合金材料动态损伤破坏 2026 , 40 (8) : 080105-1 -080105-13
纳米晶粒度效应对铁动态结构与损伤的影响
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于金民1 , 郭秀霞2, 贺芝宇3, 邵建立1
作者信息
  • 1北京理工大学爆炸科学与安全防护全国重点实验室, 北京 100081
  • 2中国科学院力学研究所超常环境非线性力学全国重点实验室, 北京 100190
  • 3中国工程物理研究院上海激光等离子体研究所, 上海 201800
通讯作者:
邵建立(1979-),男,博士,教授,主要从事材料动态力学响应理论研究. E-mail:
作者简介:

于金民(2000-),男,博士研究生,主要从事材料动态力学响应理论研究. E-mail:

Effect of Nanocrystalline Grain Size on the Dynamic Structure and Damage of Iron
Jinmin YU1 , Xiuxia GUO2, Zhiyu HE3, Jianli SHAO1
Affiliations
  • 1State Key Laboratory of Explosion Science and Safety Protection, Beijing Institute of Technology, Beijing 100081, China
  • 2State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China
  • 3Shanghai Institute of Laser Plasma, China Academy of Engineering Physics, Shanghai 201800, China
出版时间: 2026-08-05 doi: 10.11858/gywlxb.20251288
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晶粒度效应是影响金属材料动态力学性能的重要因素之一。以相变金属铁为研究对象,构建了拓扑结构与取向分布相同的不同纳米晶粒度的铁模型,旨在考察特定晶粒分布状态下的尺寸效应。分子动力学模拟结果表明,不同晶粒度模型在高应变率单轴压缩下均经历了弹性变形、α→ε相变和高压相塑性变形等阶段。在弹性变形阶段,晶界起到了一定的软化层作用,导致细晶模型的应力低于粗晶模型的应力;结构相变发生后,晶界对新相的塑性发展起到阻碍作用,使细晶模型应力高于粗晶模型应力。相变发生时,小晶粒的相变阈值更低,相变后的新相形成层错结构,而在较大晶粒中出现孪晶结构。随着应变增加,在大晶粒中观察到孪晶的消失及层错的重构过程。在高应变率拉伸下,大晶粒中晶界的剪切应变高度局域化,易形成连续剪切带,并优先成为裂纹拓展通道;晶粒细化后,晶界剪切逐渐转变为弥散化模式,有效裂纹拓展路径受到晶界网络的约束。晶界作用的转变导致损伤断裂强度随晶粒尺寸变化呈现出非单调的变化规律。

位错  /  相变  /  层错  /  孪晶  /  晶界  /  高应变率

Grain size effect is one of the key factors governing the dynamic mechanical response of metallic materials. Phase transformation iron is selected as the model material, and a series of nanocrystalline polycrystals with identical topology and grain orientation distributions but different grain sizes are constructed to investigate size effects under a fixed grain configuration. Molecular dynamics simulations show that, under high strain rate uniaxial compression, all models undergo elastic deformation, α→ε phase transition, and high-pressure phase plastic deformation. During the elastic stage, grain boundaries act as a soft layer, leading to lower stresses in the fine grain models than in the coarse grain model. After the structural phase transition, grain boundaries hinder the plastic development of the new phase, so that the fine grain models exhibit higher stress than the coarse grain models. At the onset of phase transition, the threshold of phase transition of smaller grains is lower, and the transformed phase in fine grains mainly forms stacking fault structures, whereas twinning structures appear in relatively larger grains. With increasing strain, the disappearance of twinning and the reconstruction of stacking faults are observed in large grains. Under high strain rate tension, shear strain of grain boundary in the large grain models is highly localized, readily forming continuous shear bands that serve as preferred paths of crack propagation. After grain refinement, shear strain of grain boundary gradually evolves into a diffuse mode, and the effective paths of crack propagation are constrained by the network of grain boundaries. The change of grain boundary effects leads to a non-monotonic variation of fracture strength with the grain size.

dislocation  /  phase transition  /  stacking fault  /  twinning  /  grain boundary  /  high strain rate
于金民, 郭秀霞, 贺芝宇, 邵建立. 纳米晶粒度效应对铁动态结构与损伤的影响. 高压物理学报, 2026 , 40 (8) : 080105-1 -080105-13 . DOI: 10.11858/gywlxb.20251288
Jinmin YU, Xiuxia GUO, Zhiyu HE, Jianli SHAO. Effect of Nanocrystalline Grain Size on the Dynamic Structure and Damage of Iron[J]. Chinese Journal of High Pressure Physics, 2026 , 40 (8) : 080105-1 -080105-13 . DOI: 10.11858/gywlxb.20251288
晶粒度是调控多晶金属力学性能的重要结构参数[1],由此带来的晶粒度效应是指材料的屈服强度、流动应力、硬度等宏观力学量随晶粒度变化的规律。Hall-Petch关系是其中一种典型形式[2],即在一定的晶粒度范围内,屈服强度随晶粒度的减小而增大。在晶粒进入纳米尺度后,材料的力学行为会出现反Hall-Petch行为[3–7],即晶粒进一步细化反而导致屈服强度下降,其本质与晶界主导的滑移、扩散、晶粒转动以及位错-晶界相互作用密切相关。
铁作为一种典型的相变金属,其在约13 GPa会发生由体心立方(body-centered cubic,BCC)α相向密排六方(hexagonal close-paced,HCP)ε相的剪切型相变[8–11],高压相内的塑性变形行为与常压α相显著不同,进一步复杂化了晶粒度效应的具体表现形式。已有研究从实验、理论和分子动力学(molecular dynamics, MD)模拟等角度分别讨论了铁在冲击和高应变率条件下的相变[12–14]、塑性[15–18]及局域剪切[19–21]等问题。但这些工作多集中于单晶或宏观多晶体系,只给出某一特定应变区间内的强度与晶粒度的关系;或是在单一晶粒度下考察相变与塑性的耦合过程[18, 22]。然而,关于高应变率压缩下纳米多晶铁中晶界在弹性、相变和塑性等阶段扮演何种角色,晶粒度效应是否会随变形阶段发生反转,以及这一行为与位错、层错、孪晶等缺陷演化及其与宏观应力、温升之间的关系,仍缺乏系统性研究。此外,已有MD模拟工作[3, 5–7]表明,在位错塑性充分激活的条件下,纳米铁的强度随晶粒细化出现Hall-Petch及反Hall-Petch效应,并伴随应力诱导相变及晶界主导的延性损伤。然而,在高应变率、位错较难激活的条件下[23],多晶铁的断裂阈值-晶粒度关系及损伤机理的认识仍不清晰。
为准确考察晶粒度效应,追踪同一加载历程中不同变形阶段晶粒度效应的演化,本研究将采用MD方法,构建拓扑结构与晶粒取向分布相同、平均晶粒度为4.3~26.0 nm的一系列纳米多晶铁模型,以5×109 s−1恒定加载应变率,在60 K、0 GPa的初始条件下进行模拟,重点关注:在相同应变水平下,细晶与粗晶体系的应力相对大小如何随变形阶段发生变化,是否存在阶段相关的晶粒度效应反转;晶界在不同阶段的作用;塑性变形与宏观应力及温度之间的关联,以期从原子尺度揭示高应变率压缩下纳米多晶铁中晶界角色由软化层向障碍层的阶段性转变、由此诱导的晶粒度效应反转机制,以及拉伸阶段不同晶粒度导致断裂强度变化的原因,为理解铁基材料在极端载荷条件下的相变-塑性协同行为和强度调控提供物理依据。
利用基于Voronoi原理的Mdapy软件[24]构建了一系列具有相同晶粒拓扑结构及取向分布、不同平均晶粒度的多晶铁模型,使得晶粒度成为唯一变量。构建的6组模型均为正方体,如图1所示,平均晶粒尺寸分别约为4.3、6.8、10.8、17.1、19.9和 26.0 nm,覆盖了典型晶粒度效应出现的尺寸区间,各模型的具体规格参数见表1。所有模拟均在 x、y、z 3个方向采用周期性边界条件。体系的初始温度和压力分别设定为60 K和0 GPa,以尽量削弱初始热涨落对力学响应的影响。原子间的相互作用采用改进的Ackland势函数[25],该势函数在铁的相变与塑性行为研究中被广泛使用,MD计算由LAMMPS程序执行,时间步长为1 fs。
在加载前,首先在NPT(等温等压)系综下对体系进行40 ps的弛豫,使体系在设定的温度和压力下达到热力学平衡。随后,在NVE(微正则)系综下沿z方向分别施加一维单轴压缩与拉伸,应变率设定为5×109 s−1。采用OVITO软件完成微观结构分析:利用公共近邻分析(common neighbor analysis,CNA)识别BCC、HCP、面心立方(face-centered cubic,FCC)等晶体结构;采用位错提取算法(dislocation extraction algorithm, DXA)提取并分类位错构型;通过原子应变(atomic strain, AS)模块计算原子尺度的剪切应变场,从而定量表征局域剪切变形程度及其空间分布特征。
对于单轴压缩过程,主要涉及材料的弹性、相变与塑性过程。如图2所示,在高应变率单轴压缩条件下,不同晶粒度的多晶铁模型的轴向应力-应变(pz-ε)和温度-应变(T-ε)关系的整体变化趋势相似。该现象产生的原因是本工作为了单独考察晶粒度带来的影响,所构造的多晶模型在拓扑结构和晶粒取向分布上保持严格一致,仅通过整体缩放的方式改变平均晶粒度,因此,晶界网格的几何形态和潜在的形核位置在不同算例上近似自相似。在上述条件下,以相同的加载方式,各算例经历的弹性过程、相变演化以及塑性过程本质上由势函数所刻画的晶格本征能量和结构转变能垒所决定。晶粒度仅通过对局部应力分配和晶界附近变形行为施加二阶修正。这就导致宏观应力-应变曲线呈现出相似的变化规律。同时,塑性和相变过程中能量耗散途径在各模型之间保持相近,导致体系的平均温度随应变的变化也基本相似,仅在高应变阶段表现出与晶粒度相关的差异。
在MD模拟的纳米晶体系中,晶界区域中的原子通常表现为无序原子。在缺陷类型相对简单(无大量孔洞和自由表面)的情况下,可以将CNA方法识别出的无序原子占比近似为晶界占比。如图3所示,对于不同晶粒度的多晶,BCC、HCP和FCC相结构以及晶界占比随应变的变化趋势相似,仅在各相占比的具体数值上存在差异。图4(a)所示的模拟结果表明,晶粒尺寸在4~26 nm范围内时,初始晶界占比(xGB)与晶粒尺寸(d)之间存在较为明确的指数型依赖关系,由此可以建立晶粒尺寸与初始晶界占比的指数模型,后续还需要实验验证。
为衡量纳米晶粒度对相变阈值的影响,图4(b)展示了相变阈值(pt)随晶粒尺寸d的变化关系。随着晶粒尺寸的增加,相变阈值也随之增加。这是因为,相较于大尺度晶粒,细晶的晶界占比较高,易形核点位更多,在相同的应力水平下更容易发生相变。图4(c)统计了初始晶界占比(xGB)与相变阈值的关系。拟合结果表明,在本工作所考察的纳米多晶铁体系中,相变阈值随初始晶界占比的增加近似线性下降,即晶界占比越高,相变所需的临界应力越低。
此外,如图3(d)所示,在单轴高应变率压缩过程中,晶界占比随应变的增加先上升后下降。其原因是,相变前及相变起始阶段,外加载荷引起的弹性畸变、位错形核与晶界结构重排不断破坏原有BCC晶格,使得越来越多的原子局域环境偏离理想的BCC晶格体系而成为无序原子。同时,相变形核处的母相与新相界面区域具有较大的剪切和体积畸变,进一步增加了无序原子数量。随着BCC→HCP相变的推进,原先处于过渡态的无序原子重新被识别为晶体结构。因此,在相变进行到一定程度之后,无序原子占比开始降低,反映出了在高应变率加载体系中,破坏原有有序结构到新相中重建有序结构的演化过程。
根据HCP占比变化,可以将力学响应过程大致分为3个阶段:未发生结构转变的弹性变形阶段(ε<0.045)、α→ε相变主导阶段(ε在0.045~0.150区间)、高压ε相塑性变形阶段(ε>0.150)。需要说明的是,这里只给出了大致的范围,受晶粒度的影响,每个算例的具体应变区间划分存在略微的差异。图5(a)表明,在弹性变形阶段,剪应力呈上升趋势,相变启动后出现松弛;在ε≈0.125时剪应力达到极小值,之后随着应变增加而增加,表明加工硬化开始占主导,体系需要更高的剪应力来维持后续变形。如图5(b)所示的弹性阶段,在同一应变水平下,晶粒越小,应力越低,表明在弹性阶段大晶粒体系的整体刚度更高。如图5(c)所示,当相变发生后,可以观察到明显的晶粒度效应反转现象,即小晶粒的应力增加得更快,开始高于大晶粒体系,最大差值约为4 GPa。如图5(d)所示,当相变充分完成后,随着进一步压缩,体系进入高压HCP相的塑性变形阶段,整体上看,不同晶粒度对应的轴向应力差距越来越小,但小晶粒体系的应力始终高于大晶粒体系。
图6给出了在弹性阶段当宏观应变为0.04时不同晶粒度模型的微结构类型与对应的剪切应变分布。剪切应变主要集中在晶界附近,而晶粒内部结构以弹性变形为主,剪切应变偏低。这是因为晶界区域的原子配位较乱,局域键合环境较为松散,相比规整的BCC晶体区域,更容易发生局部松弛和剪切变形。在弹性阶段,晶界等效地扮演了软化层的角色,可以承担更多的应变。对于小晶粒模型,由于晶界占比更大,降低了体系的整体等效弹性模量。相比之下,大晶粒体系中晶界体积分数较低,体系主要由接近理想BCC结构的晶内区域主导,其宏观应力响应更接近BCC铁的本征弹性刚度。因此,在相同宏观应变下,大晶粒体系的应力水平高于小晶粒体系的应力水平。
随着进一步压缩,如图7(a)所示,当达到相变临界条件后,体系发生由BCC→HCP的相变。从图7(b)可以看出,发生BCC→HCP剪切型相变区域的局域剪切应变较高,说明相变承担了部分形状改变与剪切变形,仍保持BCC相的区域主要以近弹性变形为主。进一步分析图7(c),发现不同晶粒度的相变区内的具体变形机制存在明显差异:在小晶粒体系中,相变区内主要产生层错结构;随着晶粒度增大,同一区域产生了一组孪晶;平均晶粒度为26.0 nm时,同一晶粒内部出现了2组孪晶,形成了更丰富的孪晶结构。在该阶段,小晶粒的轴向应力超过大晶粒的轴向应力,这种晶粒度效应反转是晶内可用的塑性空间与界面约束共同作用所致。对于大晶粒体系,晶界体积分数较低,晶内具有更大的连续尺度来发展位错滑移、孪晶等塑性机制,因而宏观流动应力相对较低。相反,小晶粒体系的晶界网络更密集,晶内有效滑移距离缩短,孪晶形核/长大以及相界迁移更易受到晶界的几何约束,使得在弹性阶段表现为软化层的晶界在相变及后续高压相塑性阶段转变为障碍层,从而提高了相变区和高压相中的有效塑性阻力,最终导致小晶粒体系在相同应变下表现出高于大晶粒体系的轴向应力。
图8给出了不同晶粒度多晶铁体系中位错密度随应变的变化曲线。可以看到:当应变小于0.15(对应BCC→HCP相变基本完成阶段)时,各晶粒度铁样品的位错密度水平基本接近;而当应变超过0.15,即进入高应变塑性阶段后,位错密度开始表现出较为明显的晶粒度依赖性,整体上呈现出晶粒越细则位错密度越高的趋势。该现象表明,晶粒度对位错演化行为的影响主要集中在高应变塑性阶段,对早期弹性及初始相变阶段的作用相对较弱,同时也从侧面反映了前面提到的晶粒度反转现象并非由位错塑性所致。进一步注意到,平均晶粒度为4.3 nm的体系在高应变阶段的位错密度明显高于其他晶粒度样品的位错密度,其对应的应变区间与图2(b)中体系温度出现明显跃升的区间相吻合。这一对应关系说明:在高应变塑性阶段,位错行为是导致该细晶体系温度显著升高的关键微观机制之一。
从图9可以看出,随着压缩应变的进一步增大,大晶粒体系中最初形成的孪晶带逐渐发生去孪晶过程,原本的孪晶-层错共存状态逐步转向以层错为主的结构。如图10(a)所示,在高应变阶段,孪晶界及其附近区域持续激活新的位错滑移,位错沿孪晶面滑移,从而不断抹平原有的孪晶结构,使完整的孪晶带被细化、破碎,最终演化为以层错为主的高剪切畸变结构。这表明,位错活动在去孪晶过程中起到了关键作用,通过位错介导的剪切重排,将局部的孪晶结构重构为层错。此类由位错活动驱动的孪晶→层错演化路径,在纳米晶金属和孪晶结构合金的实验与模拟研究中均有报道[26–33],与本工作在高应变阶段观察到的以层错为主的高压相微观特征一致。此外,可以注意到,晶粒度越大,最初形成层错结构时越容易出现局部错位或不完全对齐的层错片段,如图10(b)中的左图所示。在高应变条件下,这些错位的层错结构同样会在位错滑移的驱动下重新排布,使层错面趋于连续,进一步强化层错为主的结构。
需要指出的是,小晶粒体系在相对较低的应变时便形成以层错为主的缺陷结构;随着应变继续增大,大晶粒体系也由早期的孪晶-层错共存逐步转变为以层错为主。由此,在高压相塑性变形的后期,不同晶粒度体系内部的主导变形机制逐渐趋同:无论晶粒大小,塑性变形均主要通过密排面上的层错扩展与位错滑移来协调。当主导机制趋同后,晶粒度只通过界面产生次要影响,因此,不同晶粒度体系之间的应力差随着应变的增大而收敛。
在本模拟条件下,拉伸过程并未发生相变,主要涉及晶界开裂、贯穿及最终的断裂。如图11(a)所示,在高应变率单轴拉伸条件下,各晶粒尺寸模型的应力-应变曲线的整体变化趋势较为一致。这里的峰值应力(最大拉应力)可视为该加载条件下体系的断裂强度。如图11(b)和图11(c)所示,峰值应力随晶粒尺寸的减小(或初始晶界占比增加)呈现先降低后升高的非单调变化趋势。这表明晶粒度对断裂强度的影响并非简单的单调强化或弱化关系,而是呈现出晶粒尺寸依赖性的特征。
图12和图13给出了不同晶粒度体系在拉伸过程中的微结构图像及对应的原子剪切应变分布。可以发现,该加载条件下几乎没有明显的晶内相变,宏观变形主要通过晶界附近的局部剪切重排来协调,最终呈现如图12(c)和图13(c)所示的沿晶界断裂特征,属于典型的脆性断裂。
以平均晶粒尺寸为 19.9 nm的大晶粒体系为例,研究大晶粒尺寸对多晶铁在拉伸过程中的动态结构与损伤的影响,结果如图12所示。剪切应变主要集中在部分晶界上,表明少数晶界承担了大部分剪切变形,剪切在个别界面上呈现高度局域化特征,这些高剪切带容易先发生结构软化,易产生孔洞,进而促进晶界处微裂纹的萌生。这一模式可称为晶界剪切局域化模式。因为大晶粒的晶界较长且连通性较好,微裂纹一旦形成,就可以沿着晶界拓展,进而发生脆性断裂,所以在该模式下,断裂强度偏低。此外,图12中橙色箭头所指区域发生了晶界迁移,这是晶界塑性的表现形式。
以平均晶粒尺寸为6.8 nm的小晶粒体系为例,研究小晶粒尺寸对动态结构与损伤的影响,结果如图13所示。在同一宏观应变下,相较于大晶粒模型,小晶粒模型的总剪切应变被更多的晶界共同分摊,导致剪切应变在晶界仅表现为中等水平的剪切重排。该模式可称为晶界剪切弥散化模式。受限于晶粒尺寸的影响,单个晶界段在短距离内就被其他晶界分割,难以形成长距离的连续剪切带,进而导致微裂纹很难沿单一晶界快速贯通,只能在较多短而弯折的界面间传播,最终导致微裂纹较难拓展,需要更高的宏观应力驱动多段晶界协同失稳才能形成贯穿裂纹。
上述结果表明,高应变率拉伸下,多晶铁的脆性断裂强度与晶粒尺寸的关系本质上由晶界塑性变形的空间分布特征以及裂纹扩展路径的几何受限共同控制:一方面,晶粒细化提高剪切晶界比例,促进界面早期开裂而降低断裂强度;另一方面,晶粒细化又因晶界网络细化,使微裂纹有效扩展路径受限、晶界剪切趋于弥散,从而起到强化作用。两类机制此消彼长,最终使断裂强度随晶粒尺寸变化呈现出非单调的变化规律。
通过MD模拟研究了在高应变率一维压缩及拉伸作用下纳米晶粒度对多晶铁的动态结构演化过程及损伤机制的影响,得到如下主要结论。
(1) 晶粒度主要通过调制晶界原子比例影响相变产物的量值,对各组分变化趋势的影响较小。
(2) 在弹性阶段,晶界起到软化层作用,是主要的剪切应变区域,晶内保持近线弹性响应。晶粒细化使晶界占比增加,降低了体系的等效弹性模量,使细晶体系在相同应变下的轴向应力低于大晶粒体系。在相变及高压相塑性阶段,晶界对新相的塑性发展起到阻碍作用,细晶体系的应力反而更高,出现晶粒度效应反转现象。
(3) 小晶粒的相变阈值更低,相变后形成以层错为主的结构,并且随着晶粒度增加,孪晶形成;在更高的应变下,大晶粒体系中的孪晶及错位的层错在位错滑移驱动下发生去孪和层错重构过程。在高压相塑性阶段后期,不同尺寸的晶粒体系的塑性变形均主要由密排面上的层错扩展与位错滑移来协调。
(4) 在高应变率拉伸下,大晶粒中晶界的剪切应变高度局域化,易形成连续剪切带,并优先形成裂纹拓展通道;晶粒进一步细化后,晶界剪切转变为弥散化模式,且有效裂纹拓展路径受晶界网络几何的约束。
(5) 应变率拉伸下的多晶铁脆性断裂强度与晶粒尺寸的关系主要由晶界塑性局域集中程度以及裂纹拓展路径几何约束的共同主导。晶粒细化既可以通过增加高剪切晶界比例削弱材料,也可以通过限制裂纹有效拓展路径与晶界剪切弥散化实现强化,两者竞争最终导致了损伤断裂强度随晶粒度的减小呈先减小后增大的现象。
鉴于本研究的模型尺度和构型数量有限,以及经典势函数对铁相稳定性与缺陷能量描述的近似性所限,后续工作将通过扩大模型尺寸与晶粒数、开展多组随机构型的统计分析,并系统考察不同应变率区间及势函数的敏感性,进一步检验本结论的普适性。

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2026年第40卷第8期
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doi: 10.11858/gywlxb.20251288
  • 接收时间:2025-12-29
  • 首发时间:2026-11-05
  • 出版时间:2026-08-05
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  • 收稿日期:2025-12-29
  • 修回日期:2026-01-31
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    1北京理工大学爆炸科学与安全防护全国重点实验室, 北京 100081
    2中国科学院力学研究所超常环境非线性力学全国重点实验室, 北京 100190
    3中国工程物理研究院上海激光等离子体研究所, 上海 201800

通讯作者:

邵建立(1979-),男,博士,教授,主要从事材料动态力学响应理论研究. E-mail:
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2种不同金属材料的力学参数
科
Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)
属
Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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