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The generalized planar fault energy, ductility, and twinnability of Al and Al–RE( RE= Sc, Y, Dy, Tb, Nd) at different temperatures:A first-principles study

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Chinese Physics B 2014年第6期23卷 411-416页

作者：吴小志刘利利王锐刘庆 College of Materials Science and Engineering Chongqing University National Engineering Research Center for Magnesium Alloys Chongqing University College of Physics and Institute for Structure and Function Chongqing University

The genearlized planar fault energies of Al and Al-RE （RE = Sc, Y, Dy, Tb, Nd） alloys have been investigated using first-principles methods combined with a quasiharmonic approach. The stacking fault energies, unstable stacking fault energies, and unstable twinning energies decrease slightly with increasing temperature. The ductility parameter D, the relative barrier difference Sut, and the twinnability τa of Al and Al-RE alloys at different temperatures have been determined. It is found that the ductilities of Al and Al alloys are nearly the same and the ductilities increase slightly with increasing temperature. The RE alloying elements make twinning more likely and the twinnabilities of Al and Al alloys decrease with increasing temperature.

关键词： twinnability temperature generalized planar fault energy

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The assisting and stabilizing role played by ω phase during the {112}〈111〉_β twinning in Ti-Mo alloys:A first-principles insight

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Journal of Materials Science & Technology 2021年第21期80卷 163-170页

作者： Qiu-Jie Chen Shang-Yi Ma Shao-Qing Wang Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China

The ω phase is commonly observed in β-Ti alloys and plays a significant role on various properties ofβ-Ti *** many results about the role of ω phase on mechanical properties of β-Ti alloys have been derived from theoretical and experimental studies,the role of ω phase on deformation mechanism hitherto remains elusive and deserves to be further *** this work,the role played by ω phase during the {112} _(β) twining in Ti-Mo alloys were investigated by first-principles calculations at atomic *** the energy favorable interface of(112)_(β)(110)_(ω),we found that partial dislocations slipping on the successive(1010)_(ω)planes of ω phase can lead to the formation of {112} _(β) twin *** the twin nucleus grows inwards ω grain interior through atomic ***,a new twinning mechanism of {112} _(β) assisted by ω phase was ***,our calculations indicated that the appearance of ITB(interfacial twin boundary) ω phase can improve the stability of the symmetrical{112} _(β) twin boundary(TB),which can well explain the experimental phenomenon that the ITBω phase always accompanies the formation of {112} _(β) ***,a probable microstructure evolution sequence was suggested,namely β matrix→β matrix+athermal ω phase→(112)[111]_(β) twin+ITB ω *** calculations provide new insights on the role played byω phase during the twinning process of {112} _(β),which can deepen the understanding on the deformation behaviors of β-Ti alloys.

关键词： Titanium alloys Twin Interfacial twin boundary phase generalized planar fault energy First-principles

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Twinnability of Al-Mg alloys:A first-principles interpretation

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Transactions of Nonferrous Metals Society of China 2017年第6期27卷 1313-1318页

作者： Dong-dong ZHAO Yan-jun LI Department of Materials Science and Engineering Norwegian University of Science and Technology (NTNU) SINTEF Materials and Chemistry

Al-Mg alloys are considered to have potentials to form twins during deformation because Mg can reduce the intrinsicstacking fault energy?ISFE of ***,twinning has rarely been found in Al-Mg alloys even subjected to various severeplastic deformation(SPD)*** order to probe the twinning propensity of Al-Mg alloys,first-principles calculations werecarried out to investigate the effects of Mg and vacancies on the generalized planar fault energy(GPFE)of *** is found that bothMg and vacancies exhibit a Suzuki segregation feature to the stacking fault,and have the influence of decreasing the?ISFE of ***,?ISFE does not decrease and the twinnability parameterτa of Al does not increase monotonically with increasing Mgconcentration in the *** the basis ofτa evaluated from the calculated GPFE of Al-Mg alloys,we conclude that deformationtwinning is difficult for Al-Mg alloys even with a high content of ***,the decrease of?ISFE caused by the introduction ofMg and vacancies is supposed to have the effect of improving the work-hardening rate and facilitating the formation of bandstructures in Al-Mg alloys subjected to SPD.

关键词： generalized planar fault energy intrinsic stacking fault energy Suzuki segregation Mg vacancy Al-Mg alloys

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