高压物理学报

铁的冲击相变机制的分子动力学研究

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崔新林 ¹^,² , 祝文军 ¹ , 贺红亮 ¹ , 邓小良 ¹ , 李英骏 ²

高压物理学报 | 研究简报 2007,21(4): 433-438

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高压物理学报 |研究简报 2007 , 21 (4) : 433 -438

铁的冲击相变机制的分子动力学研究

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崔新林¹^,², 祝文军¹, 贺红亮¹, 邓小良¹, 李英骏²

作者信息

^1.中国工程物理研究院流体物理研究所冲击波物理与爆轰物理实验室，四川绵阳　621900

^2.中国矿业大学（北京）力学与建筑工程学院，北京　100083

通讯作者:

贺红亮（1963—），男，研究员，博士生导师，主要从事高压材料科学与力学研究. E-mail：honglianghe@263.net

作者简介:

崔新林（1982—），男，博士研究生，主要从事材料在高应变率加载下的相变研究. E-mail：xinlincui@163.com

Phase Transformation Mechanism of Single Crystal Iron from MD Simulation

Xin-Lin CUI¹^,², Wen-Jun ZHU¹, Hong-Liang HE¹, Xiao-Liang DENG¹, Ying-Jun LI²

Affiliations

^1.Laboratory for Shock Wave and Denotation Physics Research, Institute of Fluid Physics, CAEP, Mianyang 621900, China

^2.School of Mechanics and Civil Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China

出版时间: 2007-12-05

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摘要

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用分子动力学方法模拟计算了在冲击波加载条件下，单晶铁中的结构相变（由体心立方结构α相到六角密排结构ε相），相互作用势采用铁的嵌入式原子势（EAM），单晶铁样品的尺寸为28.7 nm×22.9 nm×22.9 nm，总原子数为1.28×10⁶个。通过推动一个运动活塞对静止靶的作用来产生冲击压缩，加载方向沿单晶铁的[100]晶向。通过对原子位置的追踪，揭示了铁的冲击相变机制，计算结果表明相变机制包括两步：首先是在{011}面上的原子受到沿〈100〉晶向的压缩，使{011}面转化成正六角形密排面；然后是在{011}面上原子沿〈0-11〉晶向的滑移，完成由bcc结构到hcp结构的相变。同时发现滑移面只出现在与冲击波加载方向平行的（011）和（0-11）面上。

关键词

相变 / 冲击波 / 分子动力学

Abstract

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Shock-induced phase transformation (body-centered cubic α phase to hexagonal close-packed ε phase) in single crystal iron has been investigated by means of molecular dynamics (MD) simulations using an embedded atom method (EAM) potential. The simulated dimension is 28.7 nm×22.9 nm×22.9 nm in size with 1.28×10⁶ atoms. The shock wave is generated by using a piston impact on the sample along the [100] direction. By analyzing the motion history of atoms under shock compression, the phase transformation mechanism has been outlined. The simulation results show that the phase transformation mechanism contains two steps: the atoms on the {011} planes are compressed along the 〈100〉 direction to form a hexagon in the first step, and then the atoms on {011} planes in the 〈0-11〉 direction are slipped to create the hcp structure in the second step. The results also show that the slip planes are only the (011) and (0-11) planes which are parallel with the shock wave propagation.

Key words

phase transformation / shock wave / molecular dynamics

引用本文

崔新林, 祝文军, 贺红亮, 邓小良, 李英骏. 铁的冲击相变机制的分子动力学研究. 高压物理学报, 2007 , 21 (4) : 433 -438 .

Xin-Lin CUI, Wen-Jun ZHU, Hong-Liang HE, Xiao-Liang DENG, Ying-Jun LI. Phase Transformation Mechanism of Single Crystal Iron from MD Simulation[J]. Chinese Journal of High Pressure Physics, 2007 , 21 (4) : 433 -438 .

基金

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国家自然科学基金NSAF联合基金重点项目(10476027)
中国工程物理研究院科学技术基金(20050105)
973项目(2005cb221500)

参考文献

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参考文献引证文献

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2007年第21卷第4期

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接收时间：2007-03-21
首发时间：2026-11-01
出版时间：2007-12-05

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出版历史

收稿日期：2007-03-21
修回日期：2007-04-26

基金

国家自然科学基金NSAF联合基金重点项目(10476027)

中国工程物理研究院科学技术基金(20050105)

973项目(2005cb221500)

作者信息

^1.中国工程物理研究院流体物理研究所冲击波物理与爆轰物理实验室，四川绵阳　621900

^2.中国矿业大学（北京）力学与建筑工程学院，北京　100083

通讯作者:

贺红亮（1963—），男，研究员，博士生导师，主要从事高压材料科学与力学研究. E-mail：honglianghe@263.net

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https://castjournals.cast.org.cn/joweb/gywlxb/CN/1323704504570487356

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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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