Probing the Structural Stability, Mechanical, Electronic, and Thermodynamic Properties of Mg-Y-Zn Ternary Compounds via First-Principles Calculations

doi:10.1007/s40195-024-01746-5

Abstract

Abstract:

Magnesium alloys have large reserves and good strength, attracting a lot of attention. Herein, the thermodynamic, elastic constants, and electronic properties of the Mg-Y-Zn ternary compounds were calculated; among them, MgYZn₂ belongs to the cubic structure, MgYZn, Mg₃Y₂Zn₄, and Mg₁₄YZn-1 belong to the hexagonal structure, Mg₆YZn-1, Mg₆YZn-2, MgY₂Zn, and Mg₁₄YZn-2 possess the orthorhombic structure, and Mg₃Y₂Zn₃ is trigonal structure. The calculated cohesive energies of the results show that all compounds are thermodynamically stable. Moreover, the MgYZn₂ compound exhibits the highest modulus of 76.84 MPa, and the Mg₃Y₂Zn₃ has the biggest hardness of 6.6 GPa. In addition, the Mg₆YZn-2 has the strongest elastic anisotropic with A^U of 6.14 and A_G of 0.38, respectively. According to the population analysis, the Mg-Y covalent bond is due to the biggest bond population. The shortest weighted average bond length indicates that MgYZn₂ has better elastic properties. Furthermore, the calculated limiting thermal conductivity results show that Mg₁₄YZn-2 has better thermal conductivity with maximum values of 0.94 W·m⁻¹·K⁻¹ and 0.74 W·m⁻¹·K⁻¹ for Clarke’s and Cahill’s models.

Key words: Magnesium alloys, First-principles calculations, Elastic properties, Electronic properties, Thermodynamic properties

Wenjun Tian, Yunxuan Zhou, Tao Deng, Tao Chen, Jun Tan, Xianhua Chen, Fusheng Pan. Probing the Structural Stability, Mechanical, Electronic, and Thermodynamic Properties of Mg-Y-Zn Ternary Compounds via First-Principles Calculations[J]. Acta Metallurgica Sinica (English Letters), 2024, 37(10): 1703-1720.

Figures/Tables 18

References 69

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Species	Structure	Space groups	Lattice constants (Å)						Angles (°)			Reference
Species	Structure	Space groups	a	a₀	b	b₀	c	c₀	α	β	γ	Reference
Mg	Hexagonal	P63/mmc	3.22	3.17			5.17	5.14	90.00		120.00	This work [34]
Mg	Hexagonal	P63/mmc	3.21				5.21		90.00		120.00	This work [34]
Y	Hexagonal	P63/mmc	3.66	3.64			5.77	5.88	90.00		120.00	This work [40]
Y	Hexagonal	P63/mmc	3.64		3.65		5.74		90.00		120.00	This work [40]
Zn	Hexagonal	P63/mmc	2.71	2.61			4.79	4.87	90.00		120.00	This work [36]
Zn	Hexagonal	P63/mmc	2.61				4.87		90.00		120.00	This work [36]
MgYZn₂	Cubic	Fm-3m	6.89	6.79					90.00			This work
MgY₂Zn	Orthorhombic	IMMM	12.20	12.24	12.70	13.08	17.93	18.15	90.00		90.00	This work
MgYZn	Hexagonal	P-62 m	7.70	7.50			4.06	4.17	90.00		120.00	This work
Mg₃Y₂Zn₄	Hexagonal	P63/mmc	9.93	9.53			9.51	9.44	90.00		120.00	This work
Mg₃Y₂Zn₃	Trigonal	R3m	5.13	4.92			24.41	24.12	90.00		120.00	This work
Mg₆YZn-1	Orthorhombic	Amm2	4.96	5.04	6.27	6.53	11.71	11.29	90.00			This work
Mg₆YZn-2	Orthorhombic	Amm2	5.01	5.03	6.11	6.10	11.92	12.08	90.00			This work
Mg₁₄YZn-1	Hexagonal	P-6m2	6.58	6.45			10.21	10.26	90.00		120.00	This work
Mg₁₄YZn-2	Orthorhombic	Amm2	10.218	10.34	6.322	6.37	11.69	11.18	90.00			This work

Species	Structure	Space groups	Lattice constants (Å)						Angles (°)			Reference
Species	Structure	Space groups	a	a₀	b	b₀	c	c₀	α	β	γ	Reference
Mg	Hexagonal	P63/mmc	3.22	3.17			5.17	5.14	90.00		120.00	This work [34]
Mg	Hexagonal	P63/mmc	3.21				5.21		90.00		120.00	This work [34]
Y	Hexagonal	P63/mmc	3.66	3.64			5.77	5.88	90.00		120.00	This work [40]
Y	Hexagonal	P63/mmc	3.64		3.65		5.74		90.00		120.00	This work [40]
Zn	Hexagonal	P63/mmc	2.71	2.61			4.79	4.87	90.00		120.00	This work [36]
Zn	Hexagonal	P63/mmc	2.61				4.87		90.00		120.00	This work [36]
MgYZn₂	Cubic	Fm-3m	6.89	6.79					90.00			This work
MgY₂Zn	Orthorhombic	IMMM	12.20	12.24	12.70	13.08	17.93	18.15	90.00		90.00	This work
MgYZn	Hexagonal	P-62 m	7.70	7.50			4.06	4.17	90.00		120.00	This work
Mg₃Y₂Zn₄	Hexagonal	P63/mmc	9.93	9.53			9.51	9.44	90.00		120.00	This work
Mg₃Y₂Zn₃	Trigonal	R3m	5.13	4.92			24.41	24.12	90.00		120.00	This work
Mg₆YZn-1	Orthorhombic	Amm2	4.96	5.04	6.27	6.53	11.71	11.29	90.00			This work
Mg₆YZn-2	Orthorhombic	Amm2	5.01	5.03	6.11	6.10	11.92	12.08	90.00			This work
Mg₁₄YZn-1	Hexagonal	P-6m2	6.58	6.45			10.21	10.26	90.00		120.00	This work
Mg₁₄YZn-2	Orthorhombic	Amm2	10.218	10.34	6.322	6.37	11.69	11.18	90.00			This work

Species	E_tot	E-Mg	E-Y	E-Zn	x-Mg	y-Y	z-Zn	E_coh (eV/atom)
MgYZn₂	−18,351.614	−972.239	−188.521	−1708.148	4	4	8	− 2.712
MgYZn	−8633.146	−972.239	−188.521	−1708.148	3	3	3	− 2.936
Mg₃Y₂Zn₄	−40,596.746	−972.239	−188.521	−1708.148	12	8	16	− 2.537
Mg₃Y₂Zn₃	−25,318.702	−972.239	−188.521	−1708.148	9	6	9	− 2.671
Mg₆YZn-1	−15,493.850	−972.239	−188.521	−1708.148	12	2	2	− 2.103
Mg₆YZn-2	−15,493.690	−972.239	−188.521	−1708.148	12	2	2	− 2.093
Mg₁₄YZn-1	−15,538.612	−972.239	−188.521	−1708.148	14	1	1	− 1.913
Mg₁₄YZn-2	−31,077.065	−972.239	−188.521	−1708.148	28	2	2	− 1.908

Species	E_tot	E-Mg	E-Y	E-Zn	x-Mg	y-Y	z-Zn	E_coh (eV/atom)
MgYZn₂	−18,351.614	−972.239	−188.521	−1708.148	4	4	8	− 2.712
MgYZn	−8633.146	−972.239	−188.521	−1708.148	3	3	3	− 2.936
Mg₃Y₂Zn₄	−40,596.746	−972.239	−188.521	−1708.148	12	8	16	− 2.537
Mg₃Y₂Zn₃	−25,318.702	−972.239	−188.521	−1708.148	9	6	9	− 2.671
Mg₆YZn-1	−15,493.850	−972.239	−188.521	−1708.148	12	2	2	− 2.103
Mg₆YZn-2	−15,493.690	−972.239	−188.521	−1708.148	12	2	2	− 2.093
Mg₁₄YZn-1	−15,538.612	−972.239	−188.521	−1708.148	14	1	1	− 1.913
Mg₁₄YZn-2	−31,077.065	−972.239	−188.521	−1708.148	28	2	2	− 1.908

Species	C₁₁	C₂₂	C₃₃	C₄₄	C₅₅	C₆₆	C₁₂	C₁₃	C₁₄	C₂₃
MgYZn₂	67.33			51.95			38.66
MgYZn	63.17		50.32	49.54			22.28	38.77
Mg₃Y₂Zn₄	45.33		65.36	17.88			9.25	12.54
Mg₃Y₂Zn₃	74.60		55.47	21.44			16.48	10.89	-8.00
Mg₆YZn-1	64.57	77.12	42.63	5.92	19.27	10.62	7.28	12.92		18.66
Mg₆YZn-2	74.09	52.95	50.71	3.92	22.55	2.68	15.36	18.84		13.96
Mg₁₄YZn-1	46.60		47.99	17.93			28.51	16.97
Mg₁₄YZn-2	63.87	65.75	50.31	12.42	22.01	17.58	14.86	18.53		16.39