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

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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

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Figures/Tables 11

References 31

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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

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