Mechanical, electronic and thermodynamic properties of C14-type AMg2 (A=Ca, Sr and Ba) compounds from first principles calculations

Liu, Yong; Hu, Wen‐Cheng; Li, Dejiang; Li, Ké; Jin, Hualan; Xu, Yingxuan; Xu, Cheng; Zeng, Xiaoqin

doi:10.1016/j.commatsci.2014.10.005

Cited by 44 publications

(8 citation statements)

References 53 publications

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“…Well known for its itinerant-electron magnetic properties [34,35,37] especially for z = 0.2, C14 Laves phases are expected to be brittle, exhibit the Young modulus of about 30-50 GPa and Poisson's ratio of 0.235-0.242 [38]. There is only a limited information in the literature regarding the fcc-Fe 16 Hf 6 Si 7 D8 a -type phase isostructural with Mg 16 Cu 6 Si 7 [39].…”

Section: Resultsmentioning

confidence: 96%

Mechanical properties and structure of rapidly solidified bulk Fe89−xHf4Ta1Cu1Gd1SixB4 (x=0–15) and Fe74Hf4Ta1Cu1Gd1LaySi15−yB4 (y=7) alloys

Bardziński

Błyskun

2016

Materials & Design

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Section: Resultsmentioning

confidence: 96%

Mechanical properties and structure of rapidly solidified bulk Fe89−xHf4Ta1Cu1Gd1SixB4 (x=0–15) and Fe74Hf4Ta1Cu1Gd1LaySi15−yB4 (y=7) alloys

Bardziński

Błyskun

2016

Materials & Design

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“…It is very important to study the anisotropy of D0 22 -type compounds since this index has influence on the macroscopic mechanical properties of the alloy. In the present calculation, the universal anisotropic index (A U ), the percent anisotropy index (A B and A G ) and the shear anisotropic factors (A 1 , A 2 and A 3 ) are estimated by the following expressions [ 44 ]:

…”

Section: Resultsmentioning

confidence: 99%

Exploration of D022-Type Al3TM(TM = Sc, Ti, V, Zr, Nb, Hf, Ta): Elastic Anisotropy, Electronic Structures, Work Function and Experimental Design

Zhang

Sun

et al. 2021

Materials

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The structural properties, elastic anisotropy, electronic structures and work function of D022-type Al3TM (TM = Sc, Ti, V, Y, Zr, Nb, La, Hf, Ta) are studied using the first-principles calculations. The results indicate that the obtained formation enthalpy and cohesive energy of these compounds are in accordance with the other calculated values. It is found that the Al3Zr is the most thermodynamic stable compound. The mechanical property indexes, such as elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and Vickers hardness are systematically explored. Moreover, the calculated universal anisotropic index, percent anisotropy and shear anisotropic factors of D022-type Al3TM are analyzed carefully. It demonstrates that the shear modulus anisotropy of Al3La is the strongest, while that of Al3Ta is the weakest. In particular, the density of states at Fermi level is not zero, suggesting that these phases have metal properties and electrical conductivity. More importantly, the mechanisms of correlation between hardness and Young’s modulus are further explained by the work function. Finally, the experimental design proves that D022-Al3Ta has an excellent strengthening effect.

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“…The elastic anisotropy of a crystal can be characterized by many different ways. In this work, several anisotropic indexes such as universal anisotropic index (A U ) and the percentage of anisotropy in compressibility and shear (A B and A G ) can be calculated by the following equations [41,42]:…”

Section: Debye Temperature and Elastic Anisotropymentioning

confidence: 99%

Mechanical, electronic and thermodynamic properties of C14-type AMg2 (A=Ca, Sr and Ba) compounds from first principles calculations

Cited by 44 publications

References 53 publications

Mechanical properties and structure of rapidly solidified bulk Fe89−xHf4Ta1Cu1Gd1SixB4 (x=0–15) and Fe74Hf4Ta1Cu1Gd1LaySi15−yB4 (y=7) alloys

Mechanical properties and structure of rapidly solidified bulk Fe89−xHf4Ta1Cu1Gd1SixB4 (x=0–15) and Fe74Hf4Ta1Cu1Gd1LaySi15−yB4 (y=7) alloys

Exploration of D022-Type Al3TM(TM = Sc, Ti, V, Zr, Nb, Hf, Ta): Elastic Anisotropy, Electronic Structures, Work Function and Experimental Design

Structural, anisotropic elastic and electronic properties of Sr–Zn binary system intermetallic compounds: A first-principles study

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