First Principle Study on Mg2X (X = Si, Ge, Sn) Intermetallics by Bi Micro-Alloying

Being a positive candidate reinforcement material for laminar composites, the Mg2X (X = Si, Ge, Sn) based intermetallics have attracted much attention. The elastic properties, anisotropy, and electronic properties of intermetallic compounds with Bi-doped Mg2X (X = Si, Ge, Sn) are calculated by the first principles method. Results show that the lattice parameters of Mg2X are smaller than those of Bi-doped Mg2X. The element Bi preferentially occupies the position of the X (X = Si, Ge, Sn) atom than other positions. Mg2X (X = Si, Ge, Sn), Mg63X32Bi, Mg64X31Bi, Mg64Ge32Bi, and Mg64Sn32Bi are mechanically stable, while Mg64Si32Bi indicates that it cannot exist stably. The doping of alloying element Bi reduces the shear deformation resistance of the Mg2X (X = Si, Ge, Sn) alloy. The pure and Bi-doped Mg2X (X = Si, Ge, Sn) exhibits elastic and anisotropic characteristics. The contribution of the Bi orbitals of Mg63X32Bi, Mg64X31Bi, and Mg63X32Bi are different, resulting in different hybridization effects in three types of Bi-doped Mg2X.

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Influence of vacancy on the elastic properties, ductility and electronic properties of hexagonal C40 MoSi2 from first-principles calculations

Vacuum ◽

10.1016/j.vacuum.2020.109438 ◽

2020 ◽

Vol 179 ◽

pp. 109438 ◽

Cited By ~ 8

Author(s):

Yong Pan ◽

Jie Wang ◽

Dajun Wang ◽

Hong Deng

Keyword(s):

Electronic Properties ◽

Elastic Properties ◽

First Principles ◽

First Principles Calculations

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Notice of Violation of IEEE Publication Principles - The first principles study on the effects of alloying element on elastic properties of Ni

2011 International Conference on Remote Sensing, Environment and Transportation Engineering ◽

10.1109/rsete.2011.5965843 ◽

2011 ◽

Author(s):

Yongjun Jiang

Keyword(s):

Elastic Properties ◽

First Principles ◽

Alloying Element ◽

First Principles Study

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Mechanical and electronic properties of Ti-7333 alloy under tension: First-principles calculations

International Journal of Modern Physics B ◽

10.1142/s0217979220501507 ◽

2020 ◽

Vol 34 (17) ◽

pp. 2050150

Author(s):

Dan Hong ◽

Wei Zeng ◽

Fu-Sheng Liu ◽

Bin Tang ◽

Qi-Jun Liu

Keyword(s):

Tensile Strength ◽

Electronic Properties ◽

Elastic Properties ◽

First Principles ◽

Structural Parameters ◽

Tension Stress ◽

Mechanical Parameters ◽

First Principles Calculations ◽

Anisotropic Behavior ◽

Resistance To Deformation

The first-principles calculations are used to investigate the effects on mechanical and electronic properties of Ti-7333 alloy under the tension stress along [001], [100] and [110] directions. First, we study the structure and elastic properties of Ti-7333 alloy with 2, 16, 54 and 128 atoms, finding that the structural parameters of four models are comparative due to the approximate value of c/a and the elastic properties are also similar. Hence, we choose Ti-7333 alloy with 16 atoms to study the effects on mechanical and electronic properties under tension stress along [001], [100] and [110] directions. The changes of independent elastic constants, Debye temperature and anisotropic behavior under different tension stress along all the three directions can reflect that the tensile strength of Ti-7333 alloy may exist between [Formula: see text] and [Formula: see text] GPa and also find that it is easier to change the resistance to deformation of Ti-7333 alloy under the tension stress along [100] direction compared with [001] and [110] directions. What’s more, the calculated mechanical parameters show that the Ti-7333 alloy is brittle and the tendency of variations is small with the increase in tension stress. The effects on electronic properties including metallic and covalent properties are not obvious due to the approximate height of TDOS, pseudogap and charge density.

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