Stability and electronic structure of MgAl2O4(1 1 1) surfaces: A first-principles study

Xiao, Li; Hui, Qun; Dong-Yuan, Shao; Chen, Jingjing; Li, Chunmei; Cheng, Ning

doi:10.1016/j.commatsci.2015.09.035

Cited by 32 publications

(18 citation statements)

References 35 publications

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“…The surface energy calculated by the method of Boettger is the average value of the two stoichiometric terminated surfaces, namely σ S ZrB2 = ( σ S Zr + σ S B )/2 = 3.88 J m −2 . In order to calculate the surface energies of the B-and Zr-terminated ZrB 2 (001) surfaces, the chemical potentials ) in the surface slab should be considered [31], and the corresponding process can be found in [15,32]. The calculated formation heat ΔH f 0 (ZrB 2 ) of bulk ZrB 2 at 0 K in our work is −3.108 eV, which is very close to −3.019 eV in [15].…”

Section: Surface Propertiessupporting

confidence: 62%

First-principles study on the stability and electronic structure of Mg/ZrB2 interfaces

Hui

Dong-Yuan

et al. 2016

Sci. China Mater.

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ratio, high stiffness, high damping capacity, good elastic modulus, good castability and unique biodegradability in the physiological environment [1][2][3][4]. However, their applications are limited by the poor high-temperature strength and creep resistance.To improve the strength of magnesium alloy, it is a reliable way to refine the grain size using effective nucleants during the casting process. ZrB 2 nanoparticle are such effective nucleants and they are capable of inducing finer long-period stacking ordered phase (nano-LPSO-layer) formation due to the nano-surface effect and finally resulting in the formation of nanograins in magnesium alloys [5]. Also, it is a suitable way to improve the magnesium alloys' stiffness, elastic modulus and wear resistances by preparing particle reinforced magnesium matrix composites since ceramic particles have high strength, hardness and high-wearing features [6,7]. Compared with SiC and TiC particles, ZrB 2 particle reinforced magnesium-based composites fabricated by a direct melt-mixing method [8] have the best strength [9]. The stress transfers from Mg matrix to ZrB 2 reinforcement through the ZrB 2 /Mg interface, and the micro-hardness, fatigue resistance and friction factor of the composites are directly affected by interface bonding [10,11].Up to now, it is known that for effective heterogeneous nucleants in magnesium melt or effective reinforcements in particle reinforced magnesium matrix composites, the lattice mismatch and the chemical interaction play important roles in the overall interfacial energy [12]. And, the ZrB 2 /Mg interface will seriously influence the nucleating in Mg melt [5] or the strength of the composites [13]. Hence, the main purpose of this work was to investigate the mechanism of interface bonding of Mg/ZrB 2 in atomic level and help to improve the mechanical properties of the material.First-principles calculation is a powerful method to provide fundamental information at atomic or electronic level. Generally, (001) plane is a stable low index plane for

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Section: Surface Propertiessupporting

confidence: 62%

First-principles study on the stability and electronic structure of Mg/ZrB2 interfaces

Hui

Dong-Yuan

et al. 2016

Sci. China Mater.

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“…Based on the calculated lattice constant, the periodic slab model of the MgAl 2 O 4 surface is built parallel to the (111) plane. The atomic stacking sequence for MgAl 2 O 4 (111) is defined as −O 2 –Al–O 2 –Mg–Al–Mg–O 2 – . Accordingly, the surface terminations would be eight surface models in total.…”

Section: Computational Methods and Modelsmentioning

confidence: 99%

Structural and electronic characterization of GaN on MgAl₂ O₄ (111) substrates

Guo

Tian

et al. 2016

Phys. Status Solidi B

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We report the structural and electronic characterization of GaN on magnesium aluminate (MgAl2O4) (111) substrates using first‐principles calculations. Atomic structures and surface energies of eight stoichiometric MgAl2O4 (111) surfaces with different terminations are investigated after surface relaxations. The results of surface energy indicate that the Al (Mg)‐termination is relatively more energetically stable than other terminations. The initial stage of growth is studied based on adsorption of the Ga or N atoms on the optimized MgAl2O4 (111) surface. The results of adsorption energy reveal that N atoms are more stable than Ga atoms on the surface. The bonding characteristics of the GaO and NO adsorption bonds are examined by the COHP technique, which confirms the strong bonding interactions between N atom and the surface. The first atomic layer for GaN growth should be a nitrogen layer. It leads to the experimentally‐confirmed epitaxial relationships for GaN/MgAl2O4. Additionally, the polarity determination of GaN on MgAl2O4 (111) is also studied based on adsorption of Ga atom on the nitrogen layer covered MgAl2O4 surface. The results indicate that Ga atom preferentially adsorbs at the central site among three N atoms on the surface, which leads to the formation of Ga‐polar GaN.

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“…First principles calculation is an effective method to study the interface of materials. Li et al [11] studied the surface relaxation, surface energies, surface grand potentials and electronic properties of different terminations of MgAl2O4 (1 1 1) surfaces and found that, Mg(Al)-termination is the most stable in O-and Alrich environments. Lv et al [12] investigated the nature of fluorine adsorption on pure and N doped MgAl2O4 surface and found that nitrogen doped MgAl2O4 is a promising candidate for fluorine removal.…”

Section: Introductionmentioning

confidence: 99%

Heterogeneous nuclei effect of MgAl2O4 on NbC in Fe matrix MMC coating

Zhao

Zhou

Xing

et al. 2019

Applied Surface Science

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Stability and electronic structure of MgAl2O4(1 1 1) surfaces: A first-principles study

Cited by 32 publications

References 35 publications

First-principles study on the stability and electronic structure of Mg/ZrB2 interfaces

First-principles study on the stability and electronic structure of Mg/ZrB2 interfaces

Structural and electronic characterization of GaN on MgAl₂ O₄ (111) substrates

Heterogeneous nuclei effect of MgAl2O4 on NbC in Fe matrix MMC coating

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Stability and electronic structure of MgAl2O4(1 1 1) surfaces: A first-principles study

Cited by 32 publications

References 35 publications

First-principles study on the stability and electronic structure of Mg/ZrB2 interfaces

First-principles study on the stability and electronic structure of Mg/ZrB2 interfaces

Structural and electronic characterization of GaN on MgAl2 O4 (111) substrates

Heterogeneous nuclei effect of MgAl2O4 on NbC in Fe matrix MMC coating

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Structural and electronic characterization of GaN on MgAl₂ O₄ (111) substrates