Ideal strength of Mg2X (X = Si, Ge, Sn and Pb) from first-principles

Fan, Touwen; Ke, Jiang-Ling; Fu, Lei; Tang, Bi‐Yu; Peng, Liming; Ding, Wei

doi:10.1016/j.jma.2013.06.002

Cited by 27 publications

(6 citation statements)

References 50 publications

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“…Shearing along the (111)/h 110i slip system exhibits the lowest ideal shear strength of 10.52 GPa, which is much lower than the ideal tensile strength of 20.73 GPa (Table S1 †), indicating that it is the most likely slip surface under pressure. This value is much higher than the ideal shear strength of CoSb 3 (7.17 GPa) 33 and Mg 2 Si (4.54 GPa), 43 suggesting that TiNiSn has a much higher mechanical robustness. Aer a soening stage, shear stress dramatically decreases at fracture strains of 0.334 and 0.381 along the (111)/h 110i and (001)/h110i slip systems, respectively.…”

Section: Elastic Properties Of Tinisnmentioning

confidence: 87%

Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering

Aydemir

et al. 2016

J. Mater. Chem. A

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Section: Elastic Properties Of Tinisnmentioning

confidence: 87%

Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering

Aydemir

et al. 2016

J. Mater. Chem. A

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“…where ℏ is the reduced Planck constant, is Boltzmann's constant, is the theoretical mass density, is the longitudinal velocity of sound, is deformation potential which characterizes the interaction between charge carriers and phonons, and ( ) = [61], and Mg 2 Si 0.3 Sn 0.7 [34] were taken from different literature while the velocity for other composition were calculated by linear interpolation ( = 7680 − 2880 ). The single valley effective mass * was obtained from * = 2/3 * with = 2, where is valley degeneracy.…”

Section: Modeling Of the Thermoelectric Properties Of Mg 2 X (X = Simentioning

confidence: 99%

Analyzing transport properties of p-type Mg₂Si–Mg₂Sn solid solutions: optimization of thermoelectric performance and insight into the electronic band structure

et al. 2019

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“…Predicted fracture toughness of typical thermoelectric materials: Bi 2 Te 3 , SnSe, PbTe, BiCuSeO, CuInTe 2 , α-Ag 2 S, Mg 2 Si, CoSb 3 , and clathrate Ba 8 Au 6 Ge 40 .…”

Section: Resultsmentioning

confidence: 99%

Deformation and Failure Mechanisms of Thermoelectric Type-I Clathrate Ba₈Au₆Ge₄₀

Zhang

Zhai

Huang

et al. 2022

ACS Appl. Mater. Interfaces

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Type-I clathrate Ba 8 Au 6 Ge 40 , possessing an interesting structure stacked by polyhedrons, is a potential "phonon-glass, electron-crystal" thermoelectric material. However, the mechanical properties of Ba 8 Au 6 Ge 40 vital for industrial applications have not been clarified. Here, we report the first density functional theory calculations of the intrinsic mechanical properties of thermoelectric clathrate Ba 8 Au 6 Ge 40 . Among the different loading directions, the {110}/⟨001⟩ shearing and ⟨110⟩ tension are the weakest, with strengths of 4.51 and 6.64 GPa, respectively. Under {110}/⟨001⟩ shearing, the Ge−Ge bonds undergo significant stretching and twisting, leading to a severe distortion of the tetrakaidecahedral cage, giving rise to the fast softening of the flank Au−Ge bonds. At a strain of 0.2655, the Au−Ge bonds suddenly break, resulting in the collapse of the cage and the failure of the material. Under a ⟨110⟩ tension, the stretching of the Ge−Ge bonds keeps accelerating the softening of the Au−Ge bonds in the top/bottom hexagons, which releases the stress and disables the structure. The Au−Ge bonds are more rigid, contributing two-thirds of the structural deformation resistance. This work provides a new insight to understand the failure mechanisms of type-I clathrates with varied framework constitutions, which should help inform the design of robust thermoelectric clathrate materials.

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Ideal strength of Mg2X (X = Si, Ge, Sn and Pb) from first-principles

Cited by 27 publications

References 50 publications

Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering

Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering

Analyzing transport properties of p-type Mg₂Si–Mg₂Sn solid solutions: optimization of thermoelectric performance and insight into the electronic band structure

Deformation and Failure Mechanisms of Thermoelectric Type-I Clathrate Ba₈Au₆Ge₄₀

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Ideal strength of Mg2X (X = Si, Ge, Sn and Pb) from first-principles

Cited by 27 publications

References 50 publications

Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering

Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering

Analyzing transport properties of p-type Mg2Si–Mg2Sn solid solutions: optimization of thermoelectric performance and insight into the electronic band structure

Deformation and Failure Mechanisms of Thermoelectric Type-I Clathrate Ba8Au6Ge40

Contact Info

Product

Resources

About

Analyzing transport properties of p-type Mg₂Si–Mg₂Sn solid solutions: optimization of thermoelectric performance and insight into the electronic band structure

Deformation and Failure Mechanisms of Thermoelectric Type-I Clathrate Ba₈Au₆Ge₄₀