First-Principles Calculations on Electronic Structure, Adhesion Strength, and Interfacial Stability of Mg(0001)/AlB2(0001) Nucleation Interface

doi:10.1007/s40195-024-01737-6

Abstract

Abstract:

In this work, Mg(0001)/AlB₂(0001) interfaces with various terminations and stacking orders were constructed, and the atomic and electronic structures and adhesion work (W_ad) of the interface were investigated using the first-principles calculations. Notably, during the geometry optimization process, the B-mid-top (B-MT) Mg(0001)/AlB₂(0001) interface exhibits the most significant interface changes and manifests the least stability. Horizontal movement of Mg atoms in the first layer of the Mg surface slab, along the normal direction, results in a structure akin to the structurally optimized hexagonal close-packed (HCP) interface. The B-HCP interface demonstrates the highest stability, the largest ideal W_ad, and the smallest interface distance. The interface enhances the binding strength of the Mg-side sub-interface, but diminishes the binding strength of the AlB₂-side sub-interface. Furthermore, Mg atoms can form metallic/covalent mixed bonds with Al atoms on the Al-terminal AlB₂ surface and form ionic bonds with B atoms on the B-terminal AlB₂ surface. Mg(0001)/AlB₂(0001) interface has good bonding properties. This research provides strong theoretical support for an in-depth understanding of Mg/AlB₂ interface characteristics.

Key words: Mg, First-principles, Interface, Adhesion strength, Surface energy

Bo Li, Yonghua Duan, Mengnie Li, Lishi Ma, Shanju Zheng, Mingjun Peng. First-Principles Calculations on Electronic Structure, Adhesion Strength, and Interfacial Stability of Mg(0001)/AlB₂(0001) Nucleation Interface[J]. Acta Metallurgica Sinica (English Letters), 2024, 37(10): 1752-1766.

Figures/Tables 12

Table 1 Calculated values of lattice constants (in Å) and elastic moduli (bulk modulus B, shear modulus G, and Young’s modulus E (in GPa)) and volume (in Å3/cell) using different exchange-correlation functionals

Phase	Method	a	c	B	G	E
Mg	GGA-PBE (This work)	3.206	5.153	35.36	16.79	43.85
	GGA-PW91 (This work)	3.208	5.151	34.42
	LDA-CAPZ (This work)	3.144	5.051
	GGA-PBE [28]	3.221	5.172	35.6
	GGA-PW91 [28]	3.225	5.174	34.7
	GGA-PBE [29]	3.228	5.1856
	Cal. [30]			35.6	17.3	44.6
	Cal. [31]			36.9	19.4	49.5
	Exp. [30]	3.209	5.211	35.4
	Exp. [32]					45
	Exp. [33]	3.210	5.171	35.6
AlB₂	GGA-PBE (This work)	3.012	3.255	180.32	142.3	335.8
	GGA-PW91 (This work)	3.011	3.308	173.45
	LDA-CAPZ (This work)	2.982	3.253	182.57
	GGA-PBE [34]	3.00	3.29	182.34
	Exp. [35]	3.01	3.25	170
	GGA[36]	2.998	3.286	176.8
	Cal. [37]			186	140	336
	Cal. [38]			191
	Cal. [39]				132

Table 2 Energy difference σE of Mg(0001) surface. ${\sigma }_{\text{E}}={\sigma }_{\text{slab}}^{N}-{\sigma }_{\text{slab}}^{N-2}$ (${\sigma }_{\text{slab}}^{N}$ and ${\sigma }_{\text{slab}}^{N-2}$ are the total energies of Mg(0001) slabs containing N and N-2 atomic layers, respectively, and N is 5, 7, 9, 11, and 13)

Atomic layer	${\sigma}_{\text{E}}$ (eV)
5-3	− 1947.95
7-5	− 1947.92
9-7	− 1947.91
11-9	− 1947.92
13-11	− 1947.94

Fig. 1 a AlB2 bulk, b low-index surface with different terminations as a function of B chemical potential (μ labeled ΔμB), the vertical black dashed line of the figure indicates the stability range of AlB2, and c the surface configuration of the low-index AlB2 surface: 9-Al (0001), 9-B (0001)

Fig. 2 Surface energies of a AlB2(0001) surface, including Al(0001) terminal and B (0001) terminal, b AlB2(10 $\overline{1 }$ 0) surface, including Al(10 $\overline{1 }$ 0) terminal and B(10 $\overline{1 }$ 0) Surface energy of terminal and c AlB2(11 $\overline{2 }$ 0) surface as a function of slab thickness L. Poor B and rich B correspond to ΔμB = − 0.225 eV and 0 eV, respectively

Table 3 Surface and interface parameters, interfacial areas, angle, areas of Mg (0001) and AlB2(0001) slabs, and the interface mismatch of Mg (0001)/AlB2(0001)

Species	a (Å)	b (Å)	γ (◦)	Ω (Å²)	A₁ (Å²)	A₂ (Å²)	ξ (%)
Mg(0001)	3.209	3.209	120
AlB₂(0001)	3.007	3.007	120
Al-OT	3.092	3.092	120	8.280	8.918	7.831	0.011
Al-MT	3.108	3.108	120	8.366	8.918	7.831	0.001
Al-HCP	3.108	3.108	120	8.366	8.918	7.831	0.001
B-OT	3.108	3.108	120	8.366	8.918	7.831	0.001
B-MT	3.108	3.108	120	8.366	8.918	7.831	0.001
B-HCP	3.092	3.092	120	8.280	8.918	7.831	0.011

Fig. 3 Master view and top view of three different stacking sequences of B-terminated and Al-terminated interface: “OT” stacking, “MT” stacking and “HCP” stacking. Six staking sequences for Mg/AlB2 interface models: a B-OT, b B-MT, c Al-HCP, d Al-MT, e B-HCP, f Al-OT

Fig. 4 Side view of "MT" stacking sequences for Al-terminated and B-terminated Mg(0001)/AlB2(0001) interface: a and b Al -terminated "MT" stacking, c and d B-terminated "MT" stacking before (up) and after (down) optimization (Red ball: B, pink ball: Al, green ball: Mg)

Fig. 5 Total energy and the ideal Wad as a function of the separation distance between Mg(0001) and AlB2(0001) surface slabs for different Al, and B terminations in interfacial configurations of the Mg(0001)/AlB2(0001) interface: a Al-MT, Al-HCP and Al-OT, b B-MT, B-OT and B-HCP

Fig. 6 Actual Wad with different stacking sequences in interfacial configurations of Mg(0001)/AlB2(0001) interface

Fig. 7 Interfacial energies of Mg/AlB2 interfacial

Fig. 8 PDOS on both sides of the Mg(0001)/AlB2(0001) interface with different stacking sequences: a B-OT, b B-MT, c Al-HCP, d Al-MT, e B-HCP, f Al-OT

Fig. 9 Charge density differences of Mg(0001)/AlB2(0001) interfaces with different terminations: a B-OT, b B-MT, c Al-HCP, d Al-MT, e B-HCP, f Al-OT

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First-Principles Calculations on Electronic Structure, Adhesion Strength, and Interfacial Stability of Mg(0001)/AlB₂(0001) Nucleation Interface

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