First–principle studies on the electronic structural, thermodynamics and elastic properties of Mg<sub>17</sub>Al<sub>12</sub> intermediate phase under high pressure

Zhou, Yong; Dang, Mohan; Sun, L.; Zhai, Wenyan; Dong, Hui; Gao, Qian; Zhao, Fei; Peng, Jianhong

doi:10.1088/2053-1591/ab2420

Cited by 11 publications

(7 citation statements)

References 35 publications

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“…As can be seen from the diagram, with the increase in pressure, the wear resistance gets better. Compared with our previous study, the mechanical properties of Mg17Al12 are better than those of Mg23Al30 [6]. Meanwhile, the ductile properties of Mg23Al30 impede the strength of the Al matrix.…”

Section: Elastic Propertiescontrasting

confidence: 75%

“…The application of Mg-Al alloy depends on the particular stoichiometric and non-stoichiometric phase of mechanical properties of the metal, the most commonly affected chemically active elements of Mg [5]. It can be inferred from a previous theory [6] and other experimental studies [7] that the precipitated intermetallic compound Mg 17 Al 12 can serve as a creep-deformed factor at high temperatures, thereby reducing the performance of the Mg-Al alloy.…”

Section: Introductionmentioning

confidence: 99%

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The Electronic Structural and Elastic Properties of Mg23Al30 Intermediate Phase under High Pressure

et al. 2020

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Magnesium aluminum alloy has a broad potential utilization because of its high specific stiffness, specific strength, excellent anti-vibration performance and good impact resistance. The main reason for the weakness of the welding strength of magnesium/aluminum as dissimilar metals during the welding process is the Mg23Al30 intermetallic compound. In the present article, first principle calculation methods are introduced to study the thermodynamic properties, structural stability, electronic structure, elastic properties and performance of Mg23Al30 under pressure. The decreasing range of c is greater than that of a, which indicates that the material has anisotropy. Mg and Al atoms in the Mg23Al30 structure are characterized by metal bonds. It can be concluded that Mg23Al30 not only behaves as a stable crystal structure but also has good elastic stability. After determined the ratio of the G/B criterion, Mg23Al30 belongs to the ductile materials. When treated with pressure in the range of 0–6 GPa, the volume modulus B, Young’s modulus E and shear modulus G of Mg23Al30 materials all increase with the pressure, which show its excellent mechanical stability.

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Section: Elastic Propertiescontrasting

confidence: 75%

Section: Introductionmentioning

confidence: 99%

The Electronic Structural and Elastic Properties of Mg23Al30 Intermediate Phase under High Pressure

et al. 2020

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“…In addition, the phase balances of Mg-Ca-Ce and Mg-Al-Ca ternary alloys were investigated as well, which helped to better understand the strengthening mechanism of rare earth elements. Yong Zhou [47], Z. W. Huang [48], and Zheng B [49] calculated the lattice parameters, cohesive energy, formation enthalpy, electronic structure, and elastic constant of Mg 17 Al 12 [47][48][49] What is more, the evolution of the second phases in Al-Ce [50,51], Al-Nd [50], Al-Y, Al-Sc, Mg-Sc [52] binary alloy, Al-Mg-RE (RE = La, Ce, Pr, Nd, Sm) [51], and Al-Mn-Ce [53][54][55] ternary alloy was further analyzed using CALPHAD, which was difficult to derive and verify through experiment methods. However, it was unfortunate that most of the studies did not combine the structural evolution results from experiments with the results of the thermodynamic stability calculations, to deduce the microstructure regulation mechanism of the alloy.…”

Section: Introductionmentioning

confidence: 99%

Study on the Strengthening Mechanism of Rare Earth Ce in Magnesium Alloys, Based on First-Principle Calculations and Electronegativity Theory

et al. 2021

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Since the commercial applications of rare earth magnesium alloys are increasing gradually, there are considerable advantages to developing lower cost and higher performance magnesium alloys with high abundance rare earth (RE) elements. However, the alloying order of a matrix magnesium alloy is completely changed with the addition of RE elements. Therefore, further study of the strengthening mechanism of Ce element in magnesium alloys is required. In this work, the thermodynamic stability of the possible second phases in a Mg-Al-Mn-Ce multicomponent magnesium alloy were analyzed, based on first-principle calculations, and the precipitation sequence of the key RE phases was deduced as a consequence. Combined with Scanning Electron Microscope (SEM), X-ray Diffractometer (XRD), Energy Dispersive Spectrometer (EDS), and other experimental methods, it was investigated whether the preferentially precipitated second phases were the nucleation core of primary α-Mg. The complex alloying problem and strengthening mechanism in a multi-elemental magnesium alloy system were simplified with the aid of electronegativity theory. The results showed that the preferentially precipitated Al11Ce3 and Al10Ce2Mn7 phases could not be the nucleation core of primary α-Mg, and the grain refinement mechanism was such that the second phases at the grain boundary prevented the growth of magnesium grains. Moreover, the tensile test results showed that the reinforced structure, in which the Al-Ce phase was mixed with Mg-Al phase, was beneficial for improving the mechanical properties of magnesium alloys, at both ambient temperature and high temperature.

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“…Wang et al [22] used first-principles calculations to calculate the elastic properties and structural stability of Mg 17 Al 12 and Mg 24 Y 5 , and the results showed that Mg 17 Al 12 has a lower structural stability and a better ductility than Mg 24 Y 5 . Zhou et al [23] used first-principles calculations to investigate the mechanical properties of Mg 17 Al 12 under the pressure of 0-8 GPa, and at these pressures Mg 17 Al 12 was anisotropic in elastic moduli. Wang et al [24] have discussed brittle/ductile behavior of Mg 17 Al 12 using first-principles calculations, and the results showed that Mg 17 Al 12 is ductile.…”

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confidence: 99%

“…Huang et al [25] found that Mg 17 Al 12 has higher plasticity than Mg 2 Si and Al 2 Y through first-principles calculations. In addition, the first-principles calculations have been successfully applied to calculate the doped systems [22][23][24][25][26][27][28][29][30][31]. For Mg 17 Al 12 , there are three possible Mg-atom sites for doping, that is, Mg1 (0, 0, 0), Mg2 (0.328, 0.328, 0.328) and Mg3 (0.643, 0.357, 0.961).…”

mentioning

confidence: 99%

Structural stability, elasticity and minimum thermal conductivity of M‐doped Mg₁₇Al₁₂ (M = Ga, In, Ge, Sn, Pb) compounds: A first‐principles predictions

Sun

Yang

Duan

et al. 2022

Int J of Quantum Chemistry

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In this work, first‐principles calculations were used to study the structural, elastic and thermodynamic properties of Mg17Al12 and M‐doped Mg17Al12 (Mg16Al12M, M = Ga, In, Ge, Sn, Pb) compounds. The calculated results show that Mg16Al12M compounds have negative defect formation energies, the calculated phonon dispersions have no imaginary frequencies, and their single‐crystal elastic constants satisfy the mechanical stability criterion. Thus, Mg16Al12M compounds are thermodynamically, dynamically and mechanically stable. The calculated GH/BH, Poisson's ratio v and Cauchy pressure values indicate that Mg17Al12 and Mg16Al12M are ductile, the ductility of the doped system is greater than that of Mg17Al12. Mg17Al12 and Mg16Al12M have elastic anisotropy, and the order of anisotropy is Mg16Al12Sn > Mg16Al12Ga > Mg16Al12In > Mg17Al12 > Mg16Al12Ge > Mg16Al12Pb. Finally, the minimum thermal conductivities based on Clarke's and Cahill's models were discussed, and the results show the heat transfer rates of Mg17Al12 and Mg16Al12M along the [111] direction are faster than those along other directions.

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First–principle studies on the electronic structural, thermodynamics and elastic properties of Mg₁₇Al₁₂ intermediate phase under high pressure

Cited by 11 publications

References 35 publications

The Electronic Structural and Elastic Properties of Mg23Al30 Intermediate Phase under High Pressure

The Electronic Structural and Elastic Properties of Mg23Al30 Intermediate Phase under High Pressure

Study on the Strengthening Mechanism of Rare Earth Ce in Magnesium Alloys, Based on First-Principle Calculations and Electronegativity Theory

Structural stability, elasticity and minimum thermal conductivity of M‐doped Mg₁₇Al₁₂ (M = Ga, In, Ge, Sn, Pb) compounds: A first‐principles predictions

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First–principle studies on the electronic structural, thermodynamics and elastic properties of Mg17Al12 intermediate phase under high pressure

Cited by 11 publications

References 35 publications

The Electronic Structural and Elastic Properties of Mg23Al30 Intermediate Phase under High Pressure

The Electronic Structural and Elastic Properties of Mg23Al30 Intermediate Phase under High Pressure

Study on the Strengthening Mechanism of Rare Earth Ce in Magnesium Alloys, Based on First-Principle Calculations and Electronegativity Theory

Structural stability, elasticity and minimum thermal conductivity of M‐doped Mg17Al12 (M = Ga, In, Ge, Sn, Pb) compounds: A first‐principles predictions

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First–principle studies on the electronic structural, thermodynamics and elastic properties of Mg₁₇Al₁₂ intermediate phase under high pressure

Structural stability, elasticity and minimum thermal conductivity of M‐doped Mg₁₇Al₁₂ (M = Ga, In, Ge, Sn, Pb) compounds: A first‐principles predictions