First-principles investigation of the structural and mechanical properties of β″ phase in Mg–Gd alloy system

Tang, Bi‐Yu; Chen, Ping; Li, Donglin; Yi, Jian-Xiong; Wen, Li; Peng, Liming; Ding, Wenjiang

doi:10.1016/j.jallcom.2009.11.127

Cited by 25 publications

(5 citation statements)

References 42 publications

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“…For an isotropic crystal, the factors A 1 , A 2 and A 3 equal to 1, while any departure from 1 indicates anisotropy. 43 The calculated values of A 1 and A 3 are listed in Table IV. It is noted that all compounds exhibit isotropic for the {001} plane, while the anisotropy is very obvious for the {100} and {010} plane.…”

Section: Methodsmentioning

confidence: 99%

First-Principles Investigation of the Mechanical and Thermodynamic Properties of the Metal-Borohydrides as Electrolytes for Solid-State Batteries

Chen

Hong

2019

J. Electrochem. Soc.

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The structural, elastic, Vickers hardness, anisotropy and thermodynamic properties of M 2 B 10 H 10 (M = Li, Na and K) are systematically investigated using the pseudopotentials plane waves methods within the general gradient approximation in the framework of density functional theory. The calculated lattice parameters of Li 2 B 10 H 10 are in excellent agreement with the experimental data. The lattice parameters of hexagonal structure Na 2 B 10 H 10 and K 2 B 10 H 10 are predicted. The elastic constants of M 2 B 10 H 10 reveal that they are mechanically stable. The polycrystalline modulus including the bulk and shear modulus, the Young's modulus, Poisson ratio, B/G, Vickers hardness and Debye temperature are also calculated. According to the obtained results, Li 2 B 10 H 10 is brittle material, while Na 2 B 10 H 10 and K 2 B 10 H 10 are ductile material and all of them can be classifieds as "soft material". The anisotropy factors demonstrate that M 2 B 10 H 10 exhibit large anisotropy, and all of them have more elastic anisotropy in compression than in shear. Finally, the Debye temperature, minimum thermal conductivity and melting point of M 2 B 10 H 10 are also predicted, the results shows that the Li 2 B 10 H 10 is more suitable for solid electrolyte than Na 2 B 10 H 10 and K 2 B 10 H 10 .

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Section: Methodsmentioning

confidence: 99%

First-Principles Investigation of the Mechanical and Thermodynamic Properties of the Metal-Borohydrides as Electrolytes for Solid-State Batteries

Chen

Hong

2019

J. Electrochem. Soc.

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“…At last, we choose energy cutoff 450 eV, 400 eV and 400 eV for the hcp, bcc and fcc structure of magnesium, respectively. The k-point set mesh parameters are (6, 6,3), (8,8,4)and (10,10,5) respectively. Each calculation is considered to be converged when the maximum force on the atom is below 0.01 eVÅ −1 and the maximum displacement between cycles is below 5 × 10 −4Å .…”

Section: Methodsmentioning

confidence: 99%

“…Magnesium has great potential in many important industrial fields, such as aerospace, automobile, computers and mobile communication, due to its low density, highly specific stiffness, excellent castability and easy recycling capability [1][2][3][4][5][6][7]. However, the comparatively poor mechanical performance has greatly obstructed its application in more important fields [8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Effect of 6.25at% Al addition on structural stability of magnesium under high pressure: A first-principles study

Liu

Zhang

2010

Journal of Alloys and Compounds

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“…By employing a strain-stress methodology, the elastic constants C ij for the β′-Mg 7 RE phase have been successfully obtained, which are presented in table 2. To ensure elastic stability of the orthorhombic phase, it is essential that the elastic constants C ij satisfy specific criteria [54]:…”

Section: Elastic Propertiesmentioning

confidence: 99%

First-principles calculation of the structural, electronic and mechanical properties of β′ phase in Mg-RE binary systems

Fu,

Song,

Zeng

et al. 2023

Phys. Scr.

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Rare-earth magnesium alloys (Mg-RE) are gaining growing prominence across multiple industries due to their superior mechanical properties and enhanced formability compared to conventional magnesium alloys. β′ phase of Mg-RE alloys exhibits remarkable behavior in strengthening and enhancing corrosion resistance. However, the mechanical behaviors of some β′ phases themselves remain unexplored. Therefore, our objective is to identify the mechanical and thermomechanical properties of β′ phases. Herein, a theoretical study to investigate the structural, electronic, elastic and anisotropic properties of β′–Mg7RE phase from first-principle calculations is described. Besides, the melting temperature and Debye temperature of these intermetallic compounds are also predicted. The calculated results confirm the thermodynamic and mechanical stability of all β′–Mg7RE phases. Additionally, the calculated value of bulk modulus for all β′–Mg7RE phase exhibit similarity, with an approximate value of 38 GPa. The degree of anisotropy in the bulk modulus of the β′–Mg7RE phase is relatively lower compared to the shear and Young’s moduli. Among the β′ phase, β′–Mg7Lu exhibits the most pronounced anisotropy. Furthermore, the highest degree of Young’s and shear moduli anisotropy for all β′ phases are observed in the (001) plane. The value of the electron localization function between Mg and RE atoms ranges from 0.48 to 0.56. In more detail, the density of states (DOS) reveals that hybridization arises from strong interaction between the Mg–p states and RE–d states below the Fermi level. Indeed, the results will offer valuable insights into the influential factors on the mechanical properties of the β′ phase, contributing to a more comprehensive understanding of its performance and potential applications.

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First-principles investigation of the structural and mechanical properties of β″ phase in Mg–Gd alloy system

Cited by 25 publications

References 42 publications

First-Principles Investigation of the Mechanical and Thermodynamic Properties of the Metal-Borohydrides as Electrolytes for Solid-State Batteries

First-Principles Investigation of the Mechanical and Thermodynamic Properties of the Metal-Borohydrides as Electrolytes for Solid-State Batteries

Effect of 6.25at% Al addition on structural stability of magnesium under high pressure: A first-principles study

First-principles calculation of the structural, electronic and mechanical properties of β′ phase in Mg-RE binary systems

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