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金属学报  2018, Vol. 54 Issue (4): 603-612    DOI: 10.11900/0412.1961.2017.00252
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六角结构金属中基面/柱面取向转变的孪晶路径及合金化效应的第一性原理研究
周刚1,2, 叶荔华1, 王皞1(), 徐东生1, 孟长功2, 杨锐1
1 中国科学院金属研究所 沈阳 110016
2 大连理工大学材料科学与工程学院 大连 116024
A First-Principles Study on Basal/Prismatic Reorientation-Induced Twinning Path and Alloying Effect in Hexagonal Metals
Gang ZHOU1,2, Lihua YE1, Hao WANG1(), Dongsheng XU1, Changgong MENG2, Rui YANG1
1 Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
2 School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024, China
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摘要: 

采用第一性原理方法系统研究了不同六角结构金属中基面到柱面的取向转变过程及合金化影响。结果表明,在不同六角结构金属中,取向转变需要不同的激发能,其中Mg的激发能最低,而Os最高;取向转变过程由剪切变形和原子重排2部分构成。在Mg中,原子重排贡献了激发能的主要部分,而在Ti中,当剪切变形足够大时,随后的原子重排为能量下降过程。合金元素主要影响镁合金中的纯剪切变形部分,而在钛合金中,主要影响原子重排部分;在具有一定的剪切变形量或原子重排量的条件下,合金元素对后续激发能的影响较复杂。

关键词 六角结构金属孪晶第一性原理计算合金化    
Abstract

In hexagonal metals and alloys, deformation twinning plays an important role, because it is closely relevant to the mechanical behaviors. Recent studies have proposed a new twinning mode via direct lattice reorientation, which results in the basal/prismatic boundary, however, some important details remain unanswered, e.g., the twinning path and alloying effect. In this work, first principles calculations were employed to systematically study the reorientation process from basal to prismatic orientation in hexagonal metals and corresponding alloying effect. The result indicates that different activation energies are required to reorient in various hexagonal metals, and among them, the energy in Mg is the lowest and Os is the highest. Shear and shuffle components compose the reorientation process, where the shuffle component always contributes a significant part of the activation energy in Mg, whereas in Ti with sufficient shear strain, subsequent transition becomes energy-downhill. The pure shear was effected by alloying elements in Mg alloys, but pure shuffle in Ti alloys. Under certain shear or shuffle, subsequent activation energy has a complex dependence on alloying elements.

Key wordshexagonal metal    twinning    first principles calculation    alloying
收稿日期: 2017-06-27      出版日期: 2017-08-22
ZTFLH:  TG146.2  
基金资助:国家重点研发计划项目No.2016YFB0701304和国家自然科学基金项目No.51671195
作者简介:

作者简介 周 刚,男,1986年生,博士生

引用本文:

周刚, 叶荔华, 王皞, 徐东生, 孟长功, 杨锐. 六角结构金属中基面/柱面取向转变的孪晶路径及合金化效应的第一性原理研究[J]. 金属学报, 2018, 54(4): 603-612.
Gang ZHOU, Lihua YE, Hao WANG, Dongsheng XU, Changgong MENG, Rui YANG. A First-Principles Study on Basal/Prismatic Reorientation-Induced Twinning Path and Alloying Effect in Hexagonal Metals. Acta Metall Sin, 2018, 54(4): 603-612.

链接本文:

http://www.ams.org.cn/CN/10.11900/0412.1961.2017.00252      或      http://www.ams.org.cn/CN/Y2018/V54/I4/603

图1  基面取向到柱面取向转变的原子示意图
图2  19种六角结构金属中形成B/P取向转变的能垒
Metal Cal. Exp.[21]
Be 1.568 1.574
Mg 1.624 1.623
Sc 1.592 1.555
Ti 1.587 1.584
Y 1.571 1.552
Zr 1.593 1.597
Tc 1.605 1.599
Gd 1.591 1.575
Tb 1.580 1.564
Dy 1.573 1.556
Ho 1.570 1.552
Er 1.569 1.550
Tm 1.570 1.551
Lu 1.583 1.555
Hf 1.581 1.581
Co 1.623 1.615
Ru 1.583 1.576
Re 1.615 1.615
Os 1.606 1.578
表1  六角结构金属c/a的计算值和实验值[21]
Metal ZPVE Metal ZPVE
meVatom-1 meVatom-1
Be -1.66 Ho 0.14
Mg 0.20 Er 0.17
Sc 0.45 Tm -0.04
Ti -1.21 Lu 0.38
Y 0.02 Hf 0.44
Zr 0.23 Co 0.34
Tc 0.18 Ru 1.44
Gd 1.68 Re -1.61
Tb 1.03 Os 0.96
Dy 0.34
表2  零点振动能修正
图3  16种六角结构金属形成B/P取向转变能垒和c/a比的关系
图4  剪切变形和原子重排的原子示意图
图5  Mg和Ti中剪切变形和原子重排的能量分布图
图6  Mg和Ti中ΔE分布柱状图
图7  镁合金中B/P取向转变的能量分布图
图8  钛合金中B/P取向转变的能量分布图
图9  Mg、Mg-La、Ti、Ti-La在初始构型和50% B/P取向转变处的三维差分电荷密度图
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