Please wait a minute...
Chin. Phys. B, 2014, Vol. 23(6): 066104    DOI: 10.1088/1674-1056/23/6/066104
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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

Wu Xiao-Zhia b c, Liu Li-Lic, Wang Ruic, Liu Qinga b
a College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China;
b National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing 400044, China;
c College of Physics and Institute for Structure and Function, Chongqing University, Chongqing 401331, China
Abstract  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 δusut, 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.
Keywords:  twinnability      temperature      generalized planar fault energy     
Received:  22 July 2013      Published:  15 June 2014
PACS:  61.72.J- (Point defects and defect clusters)  
  61.72.Mm (Grain and twin boundaries)  
  61.72.Nn (Stacking faults and other planar or extended defects)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11104361 and 11304403) and the Fundamental Research Funds for the Central Universities, China (Grant No. CQDXWL2012015).
Corresponding Authors:  Wu Xiao-Zhi, Liu Qing     E-mail:  xiaozhiwu@cqu.edu.cn;qingliu@cqu.edu.cn

Cite this article: 

Wu Xiao-Zhi, Liu Li-Li, Wang Rui, Liu Qing 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 2014 Chin. Phys. B 23 066104

[1] Hirth J P and Lothe J 1982 Theory of Dislocations, 2nd edn. (New York: John Wiley)
[2] Christian J W and Mahajan S 1995 Prog. Mater. Sci. 39 1
[3] Xie H X, Wang C Y, Yu T and Du J P 2009 Chin. Phys. B 18 251
[4] Swygenhoven H V, Derlet P M and Froseth A G 2004 Nat. Mater. 3 399
[5] Froseth A G, Derlet P M and Swygenhoven H V 2004 Appl. Phys. Lett. 85 5863
[6] Asaro R J and Suresh S 2005 Acta Mater. 53 3369
[7] Hai S and Tadmor E B 2003 Acta Mater. 51 117
[8] Siegel D J 2005 Appl. Phys. Lett. 87 121901
[9] Kibey S, Liu J B, Johnson D D and Sehitoglu H 2006 Appl. Phys. Lett. 89 191911
[10] Muzyk M, Pakiela Z and Kurzydlowski K J 2011 Scr. Mater. 64 916
[11] Saka H, Sueki Y and Imura T 1978 Philos. Mag. A 37 273
[12] Shang S L, Wang W Y, Wang Y, Du Y, Zhang J X, Patel A D and Liu Z K 2012 J. Phys.: Condens. Matter 24 155402
[13] Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[14] Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[15] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 78 1396
[17] Slater J C 1964 J. Chem. Phys. 41 3199
[18] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[19] van de Walle A and Geder G 2002 Rev. Mod. Phys. 74 11
[20] Kresse G, Marsman M and Furthmüller J VASP the Guidehttp://cms.mpi.univie.ac.at/vasp/
[21] Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
[22] Togo A, Chaput L, Tanaka I and Hug G 2010 Phys. Rev. B 81 174301
[23] Togo A 2009 Phonopy http://phonopy.sourceforge.net/
[24] de Gironcoli S 1995 Phys. Rev. B 51 6773
[25] Savrasov S Y and Savrasov D Y 1996 Phys. Rev. B 16 487
[26] Moriarty J A, Belak J F, Rudd R E, Soerlind P, Streitz F H and Yang L H 2002 J. Phys.: Condens. Matter 14 2825
[27] Wasserman E, Stixrude L and Cohen R E 1996 Phys. Rev. B 53 8296
[28] Sha X W and Cohen R E 2010 Phys. Rev. B 81 095105
[29] Wang Y, Liu Z K and Chen L Q 2004 Acta Mater. 52 2665
[30] Shang S L, Wang Y, Kim D E and Liu Z K 2010 Comput. Mater. Sci. 47 1040
[31] Liu J Z, Ghosh G, van de Walle A and Asta M 2007 Phys. Rev. B 75 104117
[32] Orlikowski D, Söderlind P and Moriarty J A 2006 Phys. Rev. B 74 054109
[33] Vinet P, Rose J H, Ferrante J and Smith J R 1989 J. Phys.: Condens. Matter 1 1941
[34] An M R, Song H Y and Su J F 2012 Chin. Phys. B 21 106202
[35] Shao Y F, Yang X, Zhao X and Wang S Q 2012 Chin. Phys. B 21 093104
[36] Wu X Z, Wang S F and Liu R P 2009 Chin. Phys. B 18 2905
[37] Rice J R 1992 J. Mech. Phys. Solids 40 239
[38] Bernstein N and Tadmor E B 2004 Phys. Rev. B 69 094116.
[39] Tadmor E B and Bernstein N 2004 J. Mech. Phys. Solids 52 2507
[40] Smallman R E and Dobson P S 1970 Metall. Trans. 1 2383
[41] Mehl M J, Papaconstantopoulos D A, Kioussis N and Herbranson M 2000 Phys. Rev. B 61 4894
[42] Basinski Z S, Szcerba M S and Embury J D 1997 Philos. Mag. A 76 743
[43] Ratuszek W and Karp J 1976 Met. Sci. 10 214
[1] Crystallization and characteristics of {100}-oriented diamond with CH4N2S additive under high pressure and high temperature
Yong Li(李勇), Debing Tan(谭德斌), Qiang Wang(王强), Zhengguo Xiao(肖政国), Changhai Tian(田昌海), Lin Chen(陈琳). Chin. Phys. B, 2020, 29(9): 098103.
[2] Temperature-switching logic in MoS2 single transistors
Xiaozhang Chen(陈孝章), Lehua Gu(顾乐华), Lan Liu(刘岚), Huawei Chen(陈华威), Jingyu Li(栗敬俣), Chunsen Liu(刘春森), Peng Zhou(周鹏). Chin. Phys. B, 2020, 29(9): 097201.
[3] A double-layer heating method to generate high temperature in a two-stage multi-anvil apparatus
Bo Peng(彭博), Zili Kou(寇自力), Mengxi Zhao(赵梦溪), Mingli Jiang(姜明莉), Jiawei Zhang(张佳威), Yipeng Wang(王义鹏), Lu Zhang(张陆). Chin. Phys. B, 2020, 29(9): 090703.
[4] Effect of annealing temperature on interfacial and electrical performance of Au-Pt-Ti/HfAlO/InAlAs metal-oxide-semiconductor capacitor
He Guan(关赫), Cheng-Yu Jiang(姜成语), Shao-Xi Wang(王少熙). Chin. Phys. B, 2020, 29(9): 096701.
[5] Congruent melting of tungsten phosphide at 5 GPa and 3200℃ for growing its large single crystals
Xiao-Jun Xiang(向晓君), Guo-Zhu Song(宋国柱), Xue-Feng Zhou(周雪峰), Hao Liang(梁浩), Yue Xu(徐月), Shi-Jun Qin(覃湜俊), Jun-Pu Wang(王俊普), Fang Hong(洪芳), Jian-Hong Dai(戴建红), Bo-Wen Zhou(周博文), Wen-Jia Liang(梁文嘉), Yun-Yu Yin(殷云宇), Yu-Sheng Zhao(赵予生), Fang Peng(彭放), Xiao-Hui Yu(于晓辉), Shan-Min Wang(王善民). Chin. Phys. B, 2020, 29(8): 088202.
[6] Effects of water on the structure and transport properties of room temperature ionic liquids and concentrated electrolyte solutions
Jinbing Zhang(张晋兵), Qiang Wang(王强), Zexian Cao(曹则贤). Chin. Phys. B, 2020, 29(8): 087804.
[7] Trap analysis of composite 2D-3D channel in AlGaN/GaN/graded-AlGaN: Si/GaN: C multi-heterostructure at different temperatures
Sheng Hu(胡晟), Ling Yang(杨凌), Min-Han Mi(宓珉瀚), Bin Hou(侯斌), Sheng Liu(刘晟), Meng Zhang(张濛), Mei Wu(武玫), Qing Zhu(朱青), Sheng Wu(武盛), Yang Lu(卢阳), Jie-Jie Zhu(祝杰杰), Xiao-Wei Zhou(周小伟), Ling Lv(吕玲), Xiao-Hua Ma(马晓华), Yue Hao(郝跃). Chin. Phys. B, 2020, 29(8): 087305.
[8] SiO2 nanoparticle-regulated crystallization of lead halide perovskite and improved efficiency of carbon-electrode-based low-temperature planar perovskite solar cells
Zerong Liang(梁泽荣), Bingchu Yang(杨兵初), Anyi Mei(梅安意), Siyuan Lin(林思远), Hongwei Han(韩宏伟), Yongbo Yuan(袁永波), Haipeng Xie(谢海鹏), Yongli Gao(高永立), Conghua Zhou(周聪华). Chin. Phys. B, 2020, 29(7): 078401.
[9] Structural, electronic, and magnetic properties of quaternary Heusler CrZrCoZ compounds: A first-principles study
Xiao-Ping Wei(魏小平), Tie-Yi Cao(曹铁义), Xiao-Wei Sun(孙小伟), Qiang Gao(高强), Peifeng Gao(高配峰), Zhi-Lei Gao(高治磊), Xiao-Ma Tao(陶小马). Chin. Phys. B, 2020, 29(7): 077105.
[10] Regulation mechanism of catalyst structure on diamond crystal morphology under HPHT process
Ya-Dong Li(李亚东), Yong-Shan Cheng(程永珊), Meng-Jie Su(宿梦洁), Qi-Fu Ran(冉启甫), Chun-Xiao Wang(王春晓), Hong-An Ma(马红安), Chao Fang(房超), Liang-Chao Chen(陈良超). Chin. Phys. B, 2020, 29(7): 078101.
[11] Temperature dependence of mode coupling effect in piezoelectric vibrator made of [001]c-poled Mn-doped 0.24PIN-0.46PMN-0.30PT ternary single crystals with high electromechanical coupling factor
Nai-Xing Huang(黄乃兴), En-Wei Sun(孙恩伟), Rui Zhang(张锐), Bin Yang(杨彬), Jian Liu(刘俭), Tian-Quan Lü(吕天全), Wen-Wu Cao(曹文武). Chin. Phys. B, 2020, 29(7): 075201.
[12] Interaction of supersonic molecular beam with low-temperature plasma
Dong Liu(刘东), Guo-Feng Qu(曲国峰), Zhan-Hui Wang(王占辉), Hua-Jie Wang(王华杰), Hao Liu(刘灏), Yi-Zhou Wang(王艺舟), Zi-Xu Xu(徐子虚), Min Li(李敏), Chao-Wen Yang(杨朝文), Xing-Quan Liu(刘星泉), Wei-Ping Lin(林炜平), Min Yan(颜敏), Yu Huang(黄宇), Yu-Xuan Zhu(朱宇轩), Min Xu(许敏), Ji-Feng Han(韩纪锋). Chin. Phys. B, 2020, 29(6): 065208.
[13] Compact ultra-narrowband superconducting filter using N-spiral resonator with open-loop secondary coupling structure
Lin Tao(陶琳), Bin Wei(魏斌), Xubo Guo(郭旭波), Hongcheng Li(李宏成), Chenjie Luo(骆晨杰), Bisong Cao(曹必松), Linan Jiang(姜立楠). Chin. Phys. B, 2020, 29(6): 068502.
[14] Zero-energy modes in serially coupled double quantum dots
Fu-Li Sun(孙复莉), Zhen-Hua Li(李振华), Jian-Hua Wei(魏建华). Chin. Phys. B, 2020, 29(6): 067302.
[15] A novel diluted magnetic semiconductor (Ca,Na)(Zn,Mn)2Sb2 with decoupled charge and spin dopings
Yilun Gu(顾轶伦), Haojie Zhang(张浩杰), Rufei Zhang(张茹菲), Licheng Fu(傅立承), Kai Wang(王恺), Guoxiang Zhi(智国翔), Shengli Guo(郭胜利), Fanlong Ning(宁凡龙). Chin. Phys. B, 2020, 29(5): 057507.
No Suggested Reading articles found!