First-Principle Calculations of the MgYA4 (A = Co and Ni) Phase with AuBe5-Type Structure

doi:10.1007/s40195-015-0329-2

Abstract

Abstract:

First-principles calculations have been performed to study the structural, mechanical and magnetic properties of the MgYCo₄ and MgYNi₄ phases in AuBe₅-type structure. The obtained values of cohesive energy as well as formation energy prove that the MgYCo₄ and MgYNi₄ phases have a good combination of structural stability and alloying ability, which is also supported by electronic structure. It is found that the magnetic moment of the MgYCo₄ phase is 19.06 µ_B per unit cell mainly owed to the 3d state of Co atom, and the MgYNi₄ phase exhibits no magnetism. Both the trigonal shear constant C ₄₄ and the shear modulus G of the MgYNi₄ phase are larger than those of the MgYCo₄ phase. Plasticity of alloys has been estimated by the C ₁₁-C ₁₂ and Young’s modulus E, and C ₁₂-C ₄₄, shear to bulk modulus ratio G/B and Poisson’s ratio ν have been studied to predict the ductility of alloys. According to the calculated results, the MgYCo₄ phase has better plasticity as well as ductility, compared with the MgYNi₄ phase.

Key words: Ductility, Plasticity, Elastic modulus, Magnesium alloy, Electrical and magnetic properties

Na Wang, Wei-Bing Zhang, Bi-Yu Tang, En-Jie He, Mao-Lian Zhang. First-Principle Calculations of the MgYA₄ (A = Co and Ni) Phase with AuBe₅-Type Structure[J]. Acta Metallurgica Sinica (English Letters), 2015, 28(11): 1326-1331.

Figures/Tables 11

References 31

[1]	Z.P. Luo, S.Q. Zhang, J. Mater. Scr. Lett. 19, 813(2000)
[2]	Y. Kawamura, Expect. Mate.r Future 5, 38 (2005)
[3]	M. Matsuura, K. Konno, M. Yoshida, M. Nishijima, K. Hiraga, Mater. Trans. 47, 1264(2006)
[4]	Y. Kawamura, T. Kasahara, S. Izumi, M. Yamasaki, Scr. Mater. 55, 453(2006)
[5]	E. Abe, A. Ono, T. Itoi, M. Yamasaki, Y. Kawamura, Philos. Mag. Lett. 91, 690(2011)
[6]	S.B. Mi, Q.Q. Jin, Scr. Mater. 68, 635(2013)
[7]	Y. Kawamura, K. Hayashi, A. Inoue, T. Matsumoto, Mater. Trans. 42, 1172(2001)
[8]	T. Ttoi, K. Takahashi, H. Moriyaama, M. Hirohashi, Scr. Mater. 59, 1155(2008)
[9]	D.Z. Qin, J.F. Wang, Y.L. Chen, R.P. Lu, F.S. Pan, Mater. Eng. A 624, 9 (2015)
[10]	M. Egami, E. Abe, Scr. Mater. 98, 64(2015)
[11]	Q.Q. Jin, C.F. Fang, S.B. Mi, J. Alloys Compd. 568, 21(2013)
[12]	K. Aono, S. Orimo, H. Fujii, J. Alloys Compd. 309, L1(2000)
[13]	Q.Q. Jin, S.B. Mi, J. Alloys Compd. 582, 130(2014)
[14]	S. Reeh, D. Music, M. Ekholm, I.A. Abrikosov, J.M. Schneider, Phys. Rev. B 87, 224103 (2013)
[15]	S.F. Pugh, Philos. Mag. 45, 823(1954)
[16]	N. Wang, W.Y. Yu, B.Y. Tang, L.M. Peng, W.J. Ding, J. Phys. D Appl. Phys. 41, 195408(2008)
[17]	G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)
[18]	J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 48, 4978 (1992)
[19]	P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)
[20]	H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
[21]	M. Methfessel, A.T. Paxton, Phys. Rev. B 40, 3616 (1989)
[22]	P.E. Blöchl, O. Jepsen, O.K. Andersen, Phys. Rev. B 49, 16223 (1994)
[23]	A. Taylor, R.W. Floyd, Acta Cryst. 3, 285(1950)
[24]	W.B. Zhang, B.Y. Tang, Surf. Sci. 603, 1002(2009)
[25]	L.G. Wang, E.Y. Tsymbal, S.S. Jaswal, Phys. Rev. B 70, 075410 (2004)
[26]	V.I. Zubov, N.P. Tretiakov, J.N. Teixeira, Phys. Lett. A 198, 223 (1995)
[27]	B.Y. Tang, N. Wang, W.Y. Yu, X.Q. Zeng, W.J. Ding, Acta Mater. 56, 3353(2008)
[28]	M. Mattesini, R. Ahuja, B. Johansson, Phys. Rev. B 68, 184108 (2003)
[29]	O. Beckstein, J.E. Klepeis, G.L.W. Phys. Rev. B 63, 134112 (2001)
[30]	H.M. Ledbetter, J. Appl. Phys. 44, 1451(1973)
[31]	C.L. Fu, X. Wang, Y.Y. Ye, K.M. Ho, Intermetallics 7, 179 (1999)

Phase	Multiplicity, Wyckoff letter		x	y	z
MgYCo₄	Y, 4a	Relaxed	0	0	0
	Y, 4a	Expt.	0	0	0
	Mg, 4c	Relaxed	0.2500	0.2500	0.2500
	Mg, 4c	Expt.	0.2500	0.2500	0.2500
	Ni, 16e	Relaxed	0.6243	0.6243	0.6243
	Ni, 16e	Expt.	0.6250	0.6250	0.6250
MgYNi₄	Y, 4a	Relaxed	0	0	0
	Y, 4a	Expt.	0	0	0
	Mg, 4c	Relaxed	0.2500	0.2500	0.2500
	Mg, 4c	Expt.	0.2500	0.2500	0.2500
	Co, 16e	Relaxed	0.6237	0.6237	0.6237
	Co, 16e	Expt.	0.6250	0.6250	0.6250

Phase	Multiplicity, Wyckoff letter		x	y	z
MgYCo₄	Y, 4a	Relaxed	0	0	0
	Y, 4a	Expt.	0	0	0
	Mg, 4c	Relaxed	0.2500	0.2500	0.2500
	Mg, 4c	Expt.	0.2500	0.2500	0.2500
	Ni, 16e	Relaxed	0.6243	0.6243	0.6243
	Ni, 16e	Expt.	0.6250	0.6250	0.6250
MgYNi₄	Y, 4a	Relaxed	0	0	0
	Y, 4a	Expt.	0	0	0
	Mg, 4c	Relaxed	0.2500	0.2500	0.2500
	Mg, 4c	Expt.	0.2500	0.2500	0.2500
	Co, 16e	Relaxed	0.6237	0.6237	0.6237
	Co, 16e	Expt.	0.6250	0.6250	0.6250

Phase		a (Å)	V ₀ (Å³)	B ₀ (GPa)	E _c (eV/atom)	∆H (eV/atom)	M (µ_B/cell)
MgYCo₄	Present.	7.02	346	127	-4.82	-0.13	19.65
MgYCo₄	Expt [13].	7.07	353	-	-	-	-
MgYNi₄	Present.	7.01	344	129	-4.62	-0.39	0
MgYNi₄	Expt [12].	7.01	344	-	-	-	-

Phase		a (Å)	V ₀ (Å³)	B ₀ (GPa)	E _c (eV/atom)	∆H (eV/atom)	M (µ_B/cell)
MgYCo₄	Present.	7.02	346	127	-4.82	-0.13	19.65
MgYCo₄	Expt [13].	7.07	353	-	-	-	-
MgYNi₄	Present.	7.01	344	129	-4.62	-0.39	0
MgYNi₄	Expt [12].	7.01	344	-	-	-	-

Strain	Parameters (unlisted e _i = 0)	∆E/V ₀-0 (δ ² )
\(\varepsilon^{(1)}\)	\(e_{1} = e_{2} = \delta ,\;e_{3} = { [}(1 + \delta )^{ - 2} - 1 ]\)	\(3(C_{11} - C_{12} )\delta^{2}\)
\(\varepsilon^{(2)}\)	\(e_{1} = e_{2} = e_{3} = \delta\)	\(3(C_{11} + 2C_{12} )\delta^{2} /2\)
\(\varepsilon^{(3)}\)	\(e_{6} = \delta /2,\quad e_{3} = \delta^{2} (1 - \delta )^{ - 1}\)	\(\left( {C_{44} \delta^{2} } \right)/2\)

First-Principle Calculations of the MgYA₄ (A = Co and Ni) Phase with AuBe₅-Type Structure

RichHTML

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 11

References 31

Related Articles 15

Recommended Articles

Metrics

Comments

Phase	C ₁₁	C ₁₂	C ₄₄	B	G	G/B	E	ν
MgYCo₄	158	104	48	122	38	0.31	103	0.36
MgYNi₄	184	91	65	122	56	0.46	146	0.30

[1]	Baojie Wang, Daokui Xu, Tianyu Zhao, Liyuan Sheng. Effect of CaCl₂ and NaHCO₃ in Physiological Saline Solution on the Corrosion Behavior of an As-Extruded Mg-Zn-Y-Nd alloy [J]. Acta Metallurgica Sinica (English Letters), 2021, 34(2): 239-247.
[2]	Ce Zheng, Shuai-Feng Chen, Rui-Xue Wang, Shi-Hong Zhang, Ming Cheng. Effect of Hydrostatic Pressure on LPSO Kinking and Microstructure Evolution of Mg-11Gd-4Y-2Zn-0.5Zr Alloy [J]. Acta Metallurgica Sinica (English Letters), 2021, 34(2): 248-264.
[3]	Jiaqi Hu, Qite Li, Hong Gao. Influence of Twinning Texture on the Corrosion Fatigue Behavior of Extruded Magnesium Alloys [J]. Acta Metallurgica Sinica (English Letters), 2021, 34(1): 65-76.
[4]	Zheng-Zheng Yin, Zhao-Qi Zhang, Xiu-Juan Tian, Zhen-Lin Wang, Rong-Chang Zeng. Corrosion Resistance and Durability of Superhydrophobic Coating on AZ31 Mg Alloy via One-Step Electrodeposition [J]. Acta Metallurgica Sinica (English Letters), 2021, 34(1): 25-38.
[5]	Meng Yan, Cong Wang, Tianjiao Luo, Yingju Li, Xiaohui Feng, Qiuyan Huang, Yuansheng Yang. Effect of Pulsed Magnetic Field on the Residual Stress of Rolled Magnium Alloy AZ31 Sheet [J]. Acta Metallurgica Sinica (English Letters), 2021, 34(1): 45-53.
[6]	Lin-Yue Jia, Wen-Bo Du, Jin-Long Fu, Zhao-Hui Wang, Ke Liu, Shu-Bo Li, Xian Du. Obtaining Ultra-High Strength and Ductility in a Mg-Gd-Er-Zn-Zr Alloy via Extrusion, Pre-deformation and Two-Stage Aging [J]. Acta Metallurgica Sinica (English Letters), 2021, 34(1): 39-44.
[7]	Fenghua Wang, Peng Su, Linxin Qin, Shuai Dong, Yunliang Li, Jie Dong. Microstructure and Mechanical Properties of Mg-3Al-Zn Magnesium Alloy Sheet by Hot Shear Spinning [J]. Acta Metallurgica Sinica (English Letters), 2020, 33(9): 1226-1234.
[8]	Li-Sha Wang, Jing-Hua Jiang, Bassiouny Saleh, Qiu-Yuan Xie, Qiong Xu, Huan Liu, Ai-Bin Ma. Controlling Corrosion Resistance of a Biodegradable Mg-Y-Zn Alloy with LPSO Phases via Multi-pass ECAP Process [J]. Acta Metallurgica Sinica (English Letters), 2020, 33(9): 1180-1190.
[9]	Kai-Bo Nie, Zhi-Hao Zhu, Paul Munroe, Kun-Kun Deng, Jun-Gang Han. Microstructure, Tensile Properties and Work Hardening Behavior of an Extruded Mg-Zn-Ca-Mn Magnesium Alloy [J]. Acta Metallurgica Sinica (English Letters), 2020, 33(7): 922-936.
[10]	Yang Shao, Rong-Chang Zeng, Shuo-Qi Li, Lan-Yue Cui, Yu-Hong Zou, Shao-Kang Guan, Yu-Feng Zheng. Advance in Antibacterial Magnesium Alloys and Surface Coatings on Magnesium Alloys: A Review [J]. Acta Metallurgica Sinica (English Letters), 2020, 33(5): 615-629.
[11]	Longlong Zhang, Yatong Zhang, Jinshan Zhang, Rui Zhao, Jiaxin Zhang, Chunxiang Xu. Effect of Alloyed Mo on Mechanical Properties, Biocorrosion and Cytocompatibility of As-Cast Mg-Zn-Y-Mn Alloys [J]. Acta Metallurgica Sinica (English Letters), 2020, 33(4): 500-513.
[12]	Yan Dai, Xian-Hua Chen, Tao Yan, Ai-Tao Tang, Di Zhao, Zhu Luo, Chun-Quan Liu, Ren-Ju Cheng, Fu-Sheng Pan. Improved Corrosion Resistance in AZ61 Magnesium Alloys Induced by Impurity Reduction [J]. Acta Metallurgica Sinica (English Letters), 2020, 33(2): 225-232.
[13]	A. Shah S., D. Wu, Chen R. S., Song G. S.. Temperature Effects on the Microstructures of Mg-Gd-Y Alloy Processed by Multi-direction Impact Forging [J]. Acta Metallurgica Sinica (English Letters), 2020, 33(2): 243-251.
[14]	Pei Li, Danhui Hou, En-Hou Han, Rongshi Chen, Zhiwei Shan. Solidification of Mg-Zn-Zr Alloys: Grain Growth Restriction, Dendrite Coherency and Grain Size [J]. Acta Metallurgica Sinica (English Letters), 2020, 33(11): 1477-1486.
[15]	Yabo Zhang, Huiling Yang, Shaoqian Lei, Shijie Zhu, Jianfeng Wang, Yufeng Sun, Shaokang Guan. Preparation of Biodegradable Mg/β-TCP Biofunctional Gradient Materials by Friction Stir Processing and Pulse Reverse Current Electrodeposition [J]. Acta Metallurgica Sinica (English Letters), 2020, 33(1): 103-114.