A First-principles Study on the Adhesion Strength, Interfacial Stability, and Electronic Properties of Mg/Mg2Y Interface

doi:10.1007/s40195-023-01547-2

Abstract

Abstract:

The interfacial microstructures and configurations directly affect the comprehensive properties of the composites, but their interfacial adhesion mechanism is complicated to expound by experimental methods. In this work, based on the stacking sequence of the Mg/Mg₂Y interface models, nine different Mg/Mg₂Y interface configurations with top site, bridge site, and hollow site (HCP) under Mg1, Mg2, and Y terminations were successfully constructed and systematically explored by first-principles calculations. The results showed that the Mg₂Y(0001) surface with Y termination is the most stable when the yttrium chemical potential ($\Delta {\mu }_{\mathrm{Y}}$) is less than - 1.09 eV; otherwise, Mg₂Y(0001) surface with Mg1 termination is the most stable. The seven-layer Mg(0001) and eleven-layer Mg₂Y(0001) slabs are employed to reflect the bulk-like interior properties. Additionally, the Mg(0001)/Mg₂Y(0001) with the Y-HCP stacking has the largest interface thermodynamic stability with the value of 2.383 J/m² in all interface configurations owing to its largest work of adhesion. In addition, the interfacial energy of Y-HCP stacking is significantly smaller than those of Mg1-HCP when $\Delta {\mu }_{\mathrm{Y}}$ is approximately less than - 0.55 eV, showing that it is more stable. The thermodynamic stability of Mg/Mg₂Y with Y-HCP is due to Mg-Y chemical bonds formed between Mg and Y atoms. Lastly, the Mg/Mg₂Y interfaces are strong interfaces based on the Griffith fracture theory.

Key words: Mg/Mg₂Y interface, Interface stability, Work of adhesion, Electronic structure, First-principles calculations

Yunxuan Zhou, Wenjun Tian, Quan Dong, Hailian Wang, Jun Tan, Xianhua Chen, Kaihong Zheng, Fusheng Pan. A First-principles Study on the Adhesion Strength, Interfacial Stability, and Electronic Properties of Mg/Mg₂Y Interface[J]. Acta Metallurgica Sinica (English Letters), 2024, 37(3): 537-550.

Figures/Tables 13

Fig. 1 Optimized crystalline structures of the bulk Mg a and bulk Mg2Y b. The calculated lattice parameters c and elastic modulus d of the bulk Mg and bulk Mg2Y. (The green and light blue balls represent the Mg and Y atoms)

Table 1 Convergence of the atomic structures of the Mg2Y(0001) surfaces with different terminations as a function of slab layers

Different terminations	Interlayer	3	5	7	9	11	13
Mg₂Y(0001)_Mg1	Δ12	- 0.433	0.177	0.344	0.350	0.138	0.138
	Δ23		- 0.102	- 0.133	- 0.162	- 0.172	- 0.213
	Δ34			- 0.094	- 0.075	- 0.035	- 0.017
	Δ45				0.164	0.053	0.110
	Δ56					0.035	0.117
	Δ67						- 0.017
Mg₂Y(0001)_Mg2	Δ12	0.987	0.092	0.040	0.116	- 0.032	0.100
	Δ23		- 0.008	- 0.185	- 0.374	- 0.158	- 0.271
	Δ34			0.050	0.234	0.041	0.142
	Δ45				0.018	- 0.027	0.016
	Δ56					0.135	- 0.017
	Δ67						0.108
Mg₂Y(0001)_Y	Δ12	0.751	- 0.630	- 0.598	- 0.506	- 0.404	- 0.531
	Δ23		0.365	0.567	0.326	0.188	0.279
	Δ34			- 0.185	- 0.111	- 0.165	- 0.095
	Δ45				0.149	0.133	- 0.007
	Δ56					0.035	0.006
	Δ67						0.134

Fig. 2 Surface configurations of Mg and Mg2Y with different terminations: a Mg(0001) surface slab model, b Mg2Y(0001) surface slab with Mg1 termination, c Mg2Y(0001) surface slab with Mg2 termination, d Mg2Y(0001) surface slab with Y termination

Fig. 3 Calculated surface energy of Mg2Y(0001) surface slab with Mg1, Mg2, and Y terminations as a function of the yttrium chemical potential (${\mu }_{\mathrm{Y}}^{\mathrm{slab}}-{\mu }_{\mathrm{Y}}^{\mathrm{bulk}}$, labeled as $\Delta {\mu }_{\mathrm{Y}}$). Vertical orange dotted lines at the left part of this figure indicate the range of the stability of Mg2Y

Table 2 Surface and interface parameters, interfacial areas (Ω), angle, areas of Mg(0001) (A1) and Mg2Y(0001) slabs (A2), and the interface mismatch ($\xi$) of the Mg(0001)/Mg2Y(0001)

Different configurations	a (Å)	b (Å)	γ (°)	Ω (Å²)	A₁ (Å²)	A₂ (Å²)	$\xi$ (%)
Mg(0001)	6.229	6.230	60.024		33.614
Mg₂Y(0001)_Mg1	5.980	5.980	59.406			30.783
Mg₂Y(0001)_Mg2	6.060	5.949	59.711			31.132
Mg₂Y(0001)_Y	5.989	5.989	59.627			30.946
Mg1-OT	6.225	6.217	59.183	33.235	33.614	30.783	- 3.217
Mg1-MT	6.158	6.163	59.730	32.780	33.614	30.783	- 1.805
Mg1-HCP	6.179	6.177	59.888	33.014	33.614	30.783	- 2.534
Mg2-OT	6.217	6.190	59.590	33.187	33.614	31.132	- 2.516
Mg2-MT	6.264	6.163	59.458	33.245	33.614	31.132	- 2.694
Mg2-HCP	6.257	6.166	59.522	33.248	33.614	31.132	- 2.703
Y-OT	6.179	6.180	59.685	32.962	33.614	30.946	- 2.112
Y-MT	6.192	6.201	59.681	33.144	33.614	30.946	- 2.677
Y-HCP	6.183	6.181	59.740	33.012	33.614	30.946	- 2.269

Fig. 4 Master view and top view of different stacking sequences of interface atomic structures of the Mg(0001)/Mg2Y(0001) interface: a OT site, b MT site, and c HCP site for Mg1 termination; d OT site, (e) MT site, and f HCP site for Mg2 termination, and g OT site, h MT site, i HCP site for Y termination. The red dotted line represents the interface, and the top side of interface is Mg2Y(0001) slab, while the bottom of the interface is the Mg(0001) slab)

Fig. 5 Total energy and the ideal Wad as a function of the separation distance between Mg(0001) and Mg2Y(0001) surface slabs for different Mg1, Mg2, and Y terminations in interfacial configurations of the Mg(0001)/Mg2Y(0001) interface

Fig. 6 Actual work of adhesion with different stacking sequences for Mg1, Mg2, and Y terminations in interfacial configurations of Mg(0001)/Mg2Y(0001) interface

Table 3 Energy of the Mg(0001) and Mg2Y(0001) slab, the total energy, and Wad of the Mg(0001)/Mg2Y(0001) with different configurations

Different configurations	${E}_{\mathrm{Mg}/{\mathrm{Mg}}_{2}\mathrm{Y}}^{\mathrm{total}}$(eV)	${E}_{\mathrm{Mg}}^{\mathrm{slab}}$(eV)	${E}_{{\mathrm{Mg}}_{2}\mathrm{Y}}^{\mathrm{slab}}$(eV)	A_i (Å²)	W_ad (J/m²)
Mg1-OT	- 40,975.025	- 27,198.430	- 13,774.651	33.235	0.937
Mg1-MT	- 40,973.965	- 27,198.430	- 13,774.651	32.780	0.432
Mg1-HCP	- 40,977.177	- 27,198.430	- 13,774.651	33.014	1.988
Mg2-OT	- 40,976.716	- 27,198.430	- 13,774.561	33.187	1.798
Mg2-MT	- 40,976.818	- 27,198.430	- 13,774.561	33.245	1.844
Mg2-HCP	- 40,976.773	- 27,198.430	- 13,774.561	33.248	1.823
Y-OT	- 40,197.175	- 27,198.430	- 12,994.648	32.962	1.991
Y-MT	- 40,197.963	- 27,198.430	- 12,994.648	33.144	2.362
Y-HCP	- 40,197.977	- 27,198.430	- 12,994.648	33.012	2.378

Fig. 7 Interfacial energy as a function of the yttrium chemical potential (${\mu }_{\mathrm{Y}}^{\mathrm{slab}}-{\mu }_{\mathrm{Y}}^{\mathrm{bulk}}$, labeled as $\Delta {\mu }_{\mathrm{Y}}$) with different stacking sequences for Mg1, Mg2, and Y terminations in interfacial configurations of Mg(0001)/Mg2Y(0001) interface

Fig. 8 a Total energy of different terminations of the Mg(0001)/Mg2Y(0001) interface as a function of applied uniaxial tensile strain (the black vertical coordinates represent the total energy of Mg1 and Mg2 terminations, and the blue vertical coordinates represent the total energy value of Y termination), b profiles of tensile stress versus engineering strain of different terminations in interfacial configurations of the Mg(0001)/Mg2Y(0001) interface

Fig. 9 Partial density of states on both sides of the Mg(0001)/Mg2Y(0001) interface with different stacking sequences for Mg1, Mg2, and Y terminations: a Mg1-OT, b Mg1-MT, c Mg1-HCP, d Mg2-OT, e Mg2-MT, f Mg2-HCP, g Y-OT, h Y-MT, i Y-HCP. And the pink dotted lines represent Ef. (1st, 2nd, 3rd, and 4th are the first, second, third, and fourth atoms, and the up arrow is the Mg2Y(0001) slab, and the down arrow is the Mg(0001) slab.)

Fig. 10 Charge density difference of the Mg(0001)/Mg2Y(0001) interface with different terminations: a Mg1-OT, b Mg1-MT, c Mg1-HCP, d Mg2-OT, e Mg2-MT, f Mg2-HCP, g Y-OT, h Y-MT, i Y-HCP

References 74

[1]	T.M. Pollock, Science 328, 986 (2010)
[2]	W. Xu, N. Birbilis, G. Sha, Y. Wang, J.E. Daniels, Y. Xiao, M. Ferry, Nat. Mater. 14, 1229 (2015)
[3]	K.B. Nie, X.J. Wang, K.K. Deng, X.S. Hu, K. Wu, J. Magnes. Alloy. 9, 57 (2021)
[4]	Z. Ding, Y. Li, H. Yang, Y. Lu, J. Tan, J. Li, Q. Li, Y.A. Chen, L.L. Shaw, F. Pan, J. Magnes. Alloy 10, 2946 (2022)
[5]	H. Yang, X. Chen, G. Huang, J. Song, J. She, J. Tan, K. Zheng, Y. Jin, B. Jiang, F. Pan, J. Magnes. Alloy. 10, 2311 (2022)
[6]	B.L. Mordike, T. Ebert, Mat. Sci. Eng. A 302, 37 (2001)
[7]	H.S. Jang, J.K. Lee, A. J.S.F. Tapia, N.J. Kim, B.J. Lee, J. Magnes. Alloy. 10, 585 (2022)
[8]	M.G. Jiang, C. Xu, H. Yan, G.H. Fan, T. Nakata, C.S. Lao, R.S. Chen, S. Kamado, E.H. Han, B.H. Lu, Acta Mater. 157, 53 (2018)
[9]	H. Liu, H. Huang, J.P. Sun, C. Wang, J. Bai, A.B. Ma, X.H. Chen, Acta Metall. Sin. -Engl. Lett. 32, 269 (2018)
[10]	H. Shi, C. Xu, X. Hu, W. Gan, K. Wu, X. Wang, J. Magnes. Alloy. 10, 2009 (2022)
[11]	J.H. Kang, J. Park, K. Song, C.S. Oh, O. Shchyglo, I. Steinbach, J. Magnes. Alloy. 10, 1672 (2022)
[12]	L.S. Wang, J.H. Jiang, B. Saleh, Q.Y. Xie, Q. Xu, H. Liu, A.B. Ma, Acta Metall. Sin. -Engl. Lett. 33, 1180 (2020)
[13]	P. Li, D. Hou, E.H. Han, R. Chen, Z. Shan, Acta Metall. Sin. -Engl. Lett. 33, 1477 (2020)
[14]	X. Tong, G. Wu, M.A. Easton, M. Sun, D.H. StJohn, R. Jiang, F. Qi, Scr. Mater. 215, 114700 (2022)
[15]	J. Xie, J. Zhang, Z. You, S. Liu, K. Guan, R. Wu, J. Wang, J. Feng, J. Magnes. Alloy. 9, 41 (2021)
[16]	P.L. Zhang, Y.H. Zhao, R.P. Lu, Z.B. Ding, H. Hou, Acta Metall. Sin. -Engl. Lett. 32, 550 (2018)
[17]	L.Y. Jia, W.B. Du, J.L. Fu, Z.H. Wang, K. Liu, S.B. Li, X. Du, Acta Metall. Sin. -Engl. Lett. 34, 39 (2020)
[18]	A.D. Sudholz, K. Gusieva, X.B. Chen, B.C. Muddle, M.A. Gibson, N. Birbilis, Corros. Sci. 53, 2277 (2011)
[19]	J.M. Meier, J. Caris, A.A. Luo, J. Magnes. Alloy. 10, 1401 (2022)
[20]	Z. Gui, F. Wang, J. Zhang, D. Chen, Z. Kang, J. Magnes. Alloy. 10, 239 (2022)
[21]	S. Sandlöbes, Z. Pei, M. Friák, L.F. Zhu, F. Wang, S. Zaefferer, D. Raabe, J. Neugebauer, Acta Mater. 70, 92 (2014)
[22]	Z. Pei, L.F. Zhu, M. Friák, S. Sandlöbes, J. von Pezold, H.W. Sheng, C.P. Race, S. Zaefferer, B. Svendsen, D. Raabe, J. Neugebauer, New. J. Phys. 15, 043020 (2013)
[23]	H. Lv, L. Li, Z. Wen, C. Liu, W. Zhou, X. Bai, H. Zhong, Mat. Sci. Eng. A 833, 142521 (2022)
[24]	L. Li, Y. Wang, C. Zhang, T. Wang, H. Lv, Mat. Sci. Eng. A 788, 139609 (2020)
[25]	T. Mayama, M. Noda, R. Chiba, M. Kuroda, Int. J. Plasticity Plasticity 27, 1916 (2011)
[26]	M. Bian, X. Huang, Y. Chino, Mat. Sci. Eng. A 774, 138923 (2020)
[27]	H. Zengin, Y. Turen, J. Magnes. Alloy. 8, 640 (2020)
[28]	Q. Li, H. Yu, Z. Wang, Y. Wang, S. Meng, H. Xiao, W. Zhao, Rare Metal. Mat. Eng. 48, 1001 (2019)
[29]	L. Xiao, X. Chen, H. Ning, P. Jiang, Y. Liu, B. Chen, D. Yin, H. Zhou, Y. Zhu, J. Magnes. Alloy. 10, 2510 (2022)
[30]	S.M. Fatemi, Y. Moradipour, R. Chulist, H. Paul, J. Mate. Res. Technol. 18, 2368 (2022)
[31]	J.M. Meier, J. Miao, S.-M. Liang, J. Zhu, C. Zhang, J. Caris, A.A. Luo, J. Magnes. Alloy. 10, 689 (2022)
[32]	Z. Liu, Z. Pei, B. Chen, W. Ding, X. Zeng, Mater. Charact. 153, 103 (2019)
[33]	E. Zuo, X. Dou, Y. Chen, W. Zhu, G. Jiang, A. Mao, J. Du, Surf. Sci. 712, 121880 (2021)
[34]	J.H. Dai, R.W. Xie, Y.Y. Chen, Y. Song, Phys. Chem. Chem. Phys. 17, 16594 (2015)
[35]	Y. Chen, S. Shao, X.Y. Liu, S.K. Yadav, N. Li, N. Mara, J. Wang, Acta Mater. 126, 552 (2017)
[36]	J. Hu, Z. Xiao, Q. Wang, Z. Shen, X. Li, J. Huang, Mater. Today. Commun. 27, 102399 (2021)
[37]	T. Yang, X. Chen, W. Li, X. Han, P. Liu, J. Phys. Chem. Solids 167, 110705 (2022)
[38]	K. Li, Z.G. Sun, F. Wang, N.G. Zhou, X.W. Hu, Appl. Surf. Sci. 270, 584 (2013)
[39]	X. Li, Q. Hui, D. Shao, J. Chen, P. Wang, Z. Jia, C. Li, Z. Chen, N. Cheng, Sci. China. Mater. 59, 28 (2016)
[40]	R. Liu, X. Yin, K. Feng, R. Xu, Comp. Mater. Sci. 149, 373 (2018)
[41]	S.Q. Yang, J. Du, Y.J. Zhao, Mater. Res. Express. 5, 036519 (2018)
[42]	H.Q. Song, M. Zhao, J.G. Li, Mod. Phys. Lett. B 30, 1650152 (2016)
[43]	Y. Sun, L. Bao, Z. Kong, Y. Duan, J. Mater. Res. 37, 1859 (2022)
[44]	H.L. Wang, J.J. Tang, Y.J. Zhao, J. Du, Appl. Surf. Sci. 355, 1091 (2015)
[45]	F. Wang, K. Li, N.G. Zhou, Appl. Surf. Sci. 285, 879 (2013)
[46]	M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys. -Condens. Mat. 14, 2717 (2002)
[47]	J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
[48]	Y. Zhou, Y. Lin, H. Wang, Q. Dong, J. Tan, J. Phys. Chem. Solids 171, 111034 (2022)
[49]	Y. Zhou, W. Yu, X. Chong, Y. Wei, C. Hu, A. Zhang, J. Feng, J. Appl. Phys. 128, 235103 (2020)
[50]	D. Vanderbilt, J. Phys. -Condens. Mat. 41, 7892 (1990)
[51]	X. Chong, M. Hu, P. Wu, Q. Shan, Y.H. Jiang, Z.L. Li, J. Feng, Acta Mater. 169, 193 (2019)
[52]	Y. Zhou, M. Hu, P. Yan, X. Shi, X. Chong, J. Feng, RSC Adv. 8, 41575 (2018)
[53]	T.H. Fischer, J. Almlof, J. Chem. Phys. 96, 9768 (1992)
[54]	B.G. Pfrommer, M. CôtéSteven, G. Louie, M.L. Cohen, J. Comput. Phys. 131, 233 (1997)
[55]	Y. Zhou, H. Wang, Q. Dong, J. Tan, X. Chen, B. Jiang, F. Pan, J. Eckert, Mater. Today. Commun. 33, 104612 (2022)
[56]	J. Zhang, C. Mao, C.G. Long, J. Chen, K. Tang, M.J. Zhang, P. Peng, J. Magnes. Alloy. 3, 127 (2015)
[57]	S. Ganeshan, S.L. Shang, Y. Wang, Z.K. Liu, Acta Mater. 57, 3876 (2009)
[58]	Y. Nie, Y. Xie, Phys. Rev. B 75, 174117 (2007)
[59]	P. Villars, L.D. Calvert, Pearson’s handbook of crystallographic data for intermetallic phases (ASM, Metals Park, Ohio, 1985)
[60]	J. Cheng, T. Guo, M.R. Barnett, J. Magnes. Alloy. 10, 169 (2022)
[61]	Z. Gu, Y. Zhou, Q. Dong, G. He, J. Cui, J. Tan, X. Chen, B. Jiang, F. Pan, J. Eckert, Mat. Sci. Eng. A 855, 143901 (2022)
[62]	W. Guo, W. Bian, H. Xue, X. Zhang, J. Magnes. Alloy. 10, 1663 (2022)
[63]	Z. Wu, M. Pang, Y. Zhan, S. Shu, L. Xiong, Z. Li, Vacuum 191, 110218 (2021)
[64]	X.G. Kong, Y. Yu, S.G. Ma, T. Gao, C.J. Xiao, X.J. Chen, Chem. Phys. Lett. 691, 1 (2018)
[65]	Y.F. Li, B. Xiao, G.L. Wang, L. Sun, Q.L. Zheng, Z.W. Liu, Y.M. Gao, Acta Mater. 156, 228 (2018)
[66]	L. Chen, Y. Li, B. Xiao, Q. Zheng, Y. Gao, S. Zhao, Z. Wang, Mater. Design. 183, 108119 (2019)
[67]	G. Yang, Y. Liu, Z. Hang, N. Xi, H. Fu, H. Chen, J. Rare Earths 37, 773 (2019)
[68]	D.J. Siegel, L.G. Hector, J.B. Adams, Phys. Rev. B 65, 085415 (2002)
[69]	Y. Liu, X.S. Ning, Comp. Mater. Sci. 85, 193 (2014)
[70]	L. Yang, Y. Jiang, Y. Wu, G.R. Odette, Z. Zhou, Z. Lu, Acta Mater. 103, 474 (2016)
[71]	M. Peng, R. Wang, L. Bao, Y. Duan, Appl. Surf. Sci. 569, 150996 (2021)
[72]	S. Zhang, L. Rao, W. Shao, Q. He, X. Xing, Y. Zhou, Q. Yang, Diam. Relat. Mater. 130, 109416 (2022)
[73]	L. Chen, Y. Li, B. Xiao, Y. Gao, J. Wang, D. Yi, Z. Wang, S. Zhao, Scr. Mater. 190, 57 (2021)
[74]	W. Luo, D. Roundy, M.L. Cohen, J.W. Morris, Phys. Rev. B 66, 094110 (2002)

A First-principles Study on the Adhesion Strength, Interfacial Stability, and Electronic Properties of Mg/Mg₂Y Interface

RichHTML

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 13

References 74

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	Zhaoqun Chen, Yuxiang Lai, Linghong Liu, Ziran Liu, Jianghua Chen. Impacts of Microalloying Elements on the Hardening β"-Phase in Automotive AlMgSi Alloys [J]. Acta Metallurgica Sinica (English Letters), 2023, 36(3): 495-506.
[2]	Yu Zhang, Jing Bai, Ziqi Guan, Xinzeng Liang, Yansong Li, Jianglong Gu, Yudong Zhang, Claude Esling, Xiang Zhao, Liang Zuo. Phase Stability, Magnetic Properties, and Martensitic Transformation of Ni₂₋_xMn₁₊_x₊_ySn₁₋_y Heusler Alloy with Excess Mn by First-Principles Calculations [J]. Acta Metallurgica Sinica (English Letters), 2023, 36(3): 513-528.
[3]	Chenchen Xiong, Jing Bai, Yansong Li, Jianglong Gu, Xinzeng Liang, Ziqi Guan, Yudong Zhang, Claude Esling, Xiang Zhao, Liang Zuo. First-Principles Investigation on Phase Stability, Elastic and Magnetic Properties of Boron Doping in Ni-Mn-Ti Alloy [J]. Acta Metallurgica Sinica (English Letters), 2022, 35(7): 1175-1183.
[4]	Xinzeng Liang, Jing Bai, Jianglong Gu, Ziqi Guan, Haile Yan, Yudong Zhang, Claude Esling, Xiang Zhao, Liang Zuo. Composition-Dependent of 6 M Martensite Structure and Magnetism in Cu-Alloyed Ni-Mn-In-Co by First-Principles Calculations [J]. Acta Metallurgica Sinica (English Letters), 2022, 35(6): 1034-1042.
[5]	Zhihui Li, Jinxing Yang, Jiemin Wang, Jixin Chen, Hao Zhang, Cong Cui, Xiaohui Wang, Zhonghai Ji, Yongheng Zhang, Meishuan Li. Raman Spectroscopy of Layered Compound YbB₂C₂ [J]. Acta Metallurgica Sinica (English Letters), 2021, 34(7): 1021-1027.
[6]	Hui Xiao, Yu Liu, Kai Wang, Zhipeng Wang, Te Hu, Touwen Fan, Li Ma, Pingying Tang. Effects of Mn Content on Mechanical Properties of FeCoCrNiMn_x (0≤x≤0.3) High-Entropy Alloys: A First-Principles Study [J]. Acta Metallurgica Sinica (English Letters), 2021, 34(4): 455-464.
[7]	Fushi Jiang, Chang Pang, Zhaoyang Zheng, Qing Wang, Jijun Zhao, Chuang Dong. First-Principles Calculations for Stable β-Ti-Mo Alloys Using Cluster-Plus-Glue-Atom Model [J]. Acta Metallurgica Sinica (English Letters), 2020, 33(7): 968-974.
[8]	Yong Zhang, Zi-Ran Liu, Ding-Wang Yuan, Qin Shao, Jiang-Hua Chen, Cui-Lan Wu, Zao-Li Zhang. Elastic Properties and Stacking Fault Energies of Borides, Carbides and Nitrides from First-Principles Calculations [J]. Acta Metallurgica Sinica (English Letters), 2019, 32(9): 1099-1110.
[9]	Santhosh Manoharan, Rajeswarapalanichamy Ratnavelu, Sudhapriyanga Ganesapandian, Kanagaprabha Shanmugam, Iyakutti Kombiah. Investigation of Structural, Electronic and Mechanical Properties of Rubidium Metal Hydrides RbMH₄ (M=B, Al, Ga) [J]. Acta Metallurgica Sinica (English Letters), 2015, 28(8): 975-983.
[10]	Ratnavelu Rajeswarapalanichamy, Manoharan Santhosh, Ganesapandian Sudhapriyanga, Shanmugam Kanagaprabha, Kombaih Iyakutti. Structural Stability, Electronic Structure and Mechanical Properties of Li-N-H System [J]. Acta Metallurgica Sinica (English Letters), 2015, 28(5): 550-558.
[11]	Li Shunning, Liu Baixin, Liu Jianbo. First Principles Study of Structural Stability and Magnetic Property of Non-equilibrium Co-Mo Alloys [J]. Acta Metallurgica Sinica (English Letters), 2014, 27(6): 1057-1062.
[12]	Li Li, Shibo Xing. Catalytic Effect Analysis of Metallic Catalyst During Diamond Single Crystal Synthesis [J]. Acta Metallurgica Sinica (English Letters), 2014, 27(1): 161-167.
[13]	Jun CAI, Daogang LU. Bonding Character and Formation Energy of Point Defects of He and Vacancy on (001) Surface of bcc Iron by First Principle Calculations [J]. Acta Metallurgica Sinica (English Letters), 2013, 26(1): 25-32.
[14]	Dong CHEN,Jingdong CHEN,Yinglu ZHAO,Hailiang HUO,Benhai YU,Deheng SHI. First-principles calculations of LaNi_5-xSn_xH_y intermetallics and intermediate phase [J]. Acta Metallurgica Sinica (English Letters), 2009, 22(5): 330-338.
[15]	D. Chen, G.X. Li, D.L. Zhang, T. Gao. Electronic Structure Of The Lani5-Xgax Intermetallic Compounds [J]. Acta Metallurgica Sinica (English Letters), 2008, 21(3): 157-162 .