Exploring the Possibility of Deformation Twinning in Pure Aluminum

doi:10.1007/s40195-016-0436-8

Abstract

Abstract:

Can aluminum generate deformation twins? Contradictories exist among the experimental results, theoretical predictions, and molecular dynamics simulations. Our first-principles calculations based on the full-potential linearly augmented plane wave method show that the bonding electron density of aluminum gathers at the tetrahedral interstices, and this specific electronic structure is in agreement with the experimental data from quantitative convergent-beam electron diffraction. In terms of this characteristic, the matching between the cohesive energy of local deformation twins with different thickness and global matrix can shed light on deformation twins in aluminum. This study may give a lane to insight into deformation twins in different metals.

Key words: Metals and alloys, Deformation twinning, First-principles, Density functional theory

Tuo Cai, Zhen-Jun Zhang, Jin-Bo Yang, Zhe-Feng Zhang. Exploring the Possibility of Deformation Twinning in Pure Aluminum[J]. Acta Metallurgica Sinica (English Letters), 2016, 29(7): 647-651.

Figures/Tables 4

Fig. 1 Computational mode of twinned Al with thickness h. The structure is composed of layers A, B, C, A, C, B, A, filled by the tetrahedral interstices that are colored with the light magenta and the octahedral interstices that are colored with the bright yellow, in which T4, T5, T6 and T7 are the representative tetrahedral interstice sites

Fig. 2 Comparison between the cohesive energy of twinned Al with different thickness and a perfect fcc Al: a original cohesive energy and b normalized cohesive energy

Fig. 3 a Iso-surface value \(\Delta \rho\) with 0.0275 e/Å3 in the unit cell of Al, located at the tetrahedral interstice. b Contour of \(\Delta \rho\) in {110} plane-sectioned planes including the tetrahedral and octahedral interstices. The contours are the six intervals from -0.075 to 0.055 e/Å3

Fig. 4 Contour of iso-surfaces for a\(\Delta \rho = 0.0284\) e/Å3, b\(\Delta \rho = 0.0231\) e/Å3, and c\(\Delta \rho = 0.0184\) e/Å3, respectively. d Contour of \(\Delta \rho\) in plane-sectioned plane including the tetrahedral and octahedral interstices. The contours are the six intervals from 0 to 0.04 e/Å3

References 34

[1]	J.W. Christian, S. Mahajan, Prog. Mater Sci. 39, 1(1995)
[2]	D.H. Ping, Acta Metall. Sin (Engl. Lett.) 27, 1(2014)
[3]	X.L. Wang, W.B. Dai, R. Wang, X.Z. Tian, X. Zhao, J.M. Li, Acta Metall. Sin (Engl. Lett.) 27, 267(2014)
[4]	M.H. Li, Y.Q. Yang, M. Han, W. Zhang, B. Huang, X. Luo, J.G. Ru, Acta Metall. Sin (Engl. Lett.) 27, 667(2014)
[5]	S.F. Chen, L. Zheng, S.H. Zhang, H.W. Song, M. Cheng, Acta Metall. Sin (Engl. Lett.) 28, 1426(2015)
[6]	F.J. Humphreys, M. Hatherly, New York, 1995)
[7]	S.H. Zhang, S.F. Chen, Y. Ma, H.W. Song, M. Cheng, Acta Metall. Sin (Engl. Lett.) 28, 1452(2015)
[8]	S. Qu, X.H. An, H.J. Yang, C.X. Huang, G. Yang, Q.S. Zang, Z.G. Wang, S.D. Wu, Z.F. Zhang, Acta Mater. 57, 1586(2009)
[9]	X.H. An, Q.Y. Lin, S.D. Wu, Z.F. Zhang, R.B. Figueiredo, N. Gao, T.G. Langdon, Scr. Mater. 64, 954(2011)
[10]	J.P. Hirth, H.C. Rogers, New York, 1964)
[11]	N. Bernstein, E.B. Tadmor, Phys. Rev. B 69, 094116 (2004)
[12]	R.J. Asaro, S. Suresh, Acta Mater. 53, 3369(2005)
[13]	T. Cai, Z.J. Zhang, P. Zhang, J.B. Yang, Z.F. Zhang, J. Appl. Phys. 116, 163512(2014)
[14]	V. Yamakov, D. Wolf, S.R. Phillpot, A.K. Mukherjee, H. Gleiter, Nat. Mater. 1, 45(2002)
[15]	A. Froseth, H. Van Swygenhoven, P.M. Derlet, Acta Mater. 52, 2259(2004)
[16]	K.W. Jacobsen, J. Schiøtz, Nat. Mater. 1, 15(2002)
[17]	G.T. Gray, III. Acta Metall. 36, 1745(1988)
[18]	M.W. Chen, E. Ma, K.J. Hemker, H.W. Sheng, Y.M. Wang, X.M. Cheng, Science 300, 1275 (2003)
[19]	X.Z. Liao, F. Zhou, E.J. Lavernia, S.G. Srinivasan, M.I. Baskes, D.W. He, Y.T. Zhu, Appl. Phys. Lett. 83, 632(2003)
[20]	X.Z. Liao, F. Zhou, E.J. Lavernia, D.W. He, Y.H. Zhu, Appl. Phys. Lett. 83, 5062(2003)
[21]	Y.T. Zhu, X.Z. Liao, S.G. Srinivasan, Y.H. Zhao, M.I. Baskes, F. Zhou, E.J. Lavernia, Appl. Phys. Lett. 85, 5049(2004)
[22]	X.L. Wu, X.Z. Liao, S.G. Srinivasan, F. Zhou, E.J. Lavernia, R.Z. Valiev, Y.T. Zhu, Phys. Rev. Lett. 100, 095701(2008)
[23]	W.Z. Han, G.M. Cheng, S.X. Li, S.D. Wu, Z.F. Zhang, Phys. Rev. Lett. 101, 115505(2008)
[24]	B.Q. Li, M.L. Sui, B. Li, E. Ma, S.X. Mao, Phys. Rev. Lett. 102, 205504(2009)
[25]	P. Blaha, K. Schwarz, G.K.H.Madsen D. Kvasnicka, J. Luitz,Computer Code WIEN2 K, An Augmented Plane Wave Plus Local Orbital Program for Calculating Crystal Properties(Vienna University of Technology, Vienna, 2014)
[26]	R. Wu, A.J. Freeman, G.B. Olson, Science 265, 376 (1994)
[27]	M. Yamaguchi, M. Shiga, H. Kaburaki, Science 307, 393 (2005)
[28]	P.N.H. Nakashima , A.E. Smith, J. Etheridge, B.C. MuddleScience 331, 1583 (2011)
[29]	J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865(1996)
[30]	H.E. Swanson,Standard X-ray Diffraction Power Patterns (U.S. GPO, Washington,DC, 1953)
[31]	G. Simmons, H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook, (MIT Press, Cambridge, MA, 1971)
[32]	C. Kittel, Introduction to Solid State Physics(Wiley,New York, 1996)
[33]	P.A. Doyle, P.S. Turner, Acta Crystallogr. A 24, 390 (1968)
[34]	F. Zhao, L. Wang, D. Fan, B.X. Bie, X.M. Zhou, T. Suo, Y.L. Li, M.W. Chen, C.L. Liu, M.L. Qi, M.H. Zhu, S.N. Luo, Phys. Rev. Lett. 116, 075501(2016)