Chemical bonding and elastic properties of Ti3AC2 phases (A=Si, Ge, and Sn): A first-principle study

Bai, Yinjuan; He, Xiaodong; Sun, Yun; Zhu, Chuncheng; Li, Mingwei; Shi, Liping

doi:10.1016/j.solidstatesciences.2010.03.007

Cited by 65 publications

(57 citation statements)

References 35 publications

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“…Notably, we see simulations describe both Ti 3 SiC 2 and Ti 3 AlC 2 as quasi‐isotropic with c 44 average values of 152 GPa for Ti 3 SiC 2, and 124 GPa for Ti 3 AlC 2, and average shear anisotropy factors,

\frac{{normalc}_{44}}{0.5 ()(, c_{11} - c_{13})}

, close to 1 (1.17 and 0.86, respectively) and with “errors” on the scale of ~1%‐5%. These values were first challenged by co‐authors of this article Kisi et al .…”

Section: Introductionmentioning

confidence: 81%

Elastic constants of polycrystalline Ti₃AlC₂ and Ti₃SiC₂ measured using coherent inelastic neutron scattering

et al. 2016

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The magnitude of the single‐crystal elastic constant c44 in the MAX phase Ti3SiC2 is under debate. In this paper, estimates for the magnitude of c44 for MAX phases Ti3AlC2 and Ti3SiC2 are determined from a partially oriented polycrystalline sample via coherent inelastic neutron scattering. The largely quasi‐isotropic nature of these Mn+1AXn phase elastic constants as previously predicted by density functional theory calculations is confirmed experimentally for Ti3AlC2 to be c44=115.3 ± 30.7 GPa. In contrast, Ti3SiC2 is confirmed to be shear stiff with c44=402.7 ± 78.3 GPa supporting results obtained by earlier elastic neutron diffraction experiments.

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\frac{{normalc}_{44}}{0.5 ()(, c_{11} - c_{13})}

, close to 1 (1.17 and 0.86, respectively) and with “errors” on the scale of ~1%‐5%. These values were first challenged by co‐authors of this article Kisi et al .…”

Section: Introductionmentioning

confidence: 81%

Elastic constants of polycrystalline Ti₃AlC₂ and Ti₃SiC₂ measured using coherent inelastic neutron scattering

et al. 2016

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“…Table 1 Elastic constants C ij , the bulk modulus B, shear modulus G, Young's modulus Y (all in GPa) and Poisson's ratio v and linear compressibility ratio k c /k a , at T = 0 K, P = 0 GPa. [53] f [34] ] Experimental values for fine-grained samples at room temperature. g [52] Experimental (RUS) at 298 K.…”

Section: Elastic Propertiesmentioning

confidence: 99%

Phase stability, elastic, electronic, thermal and optical properties of Ti3Al1−xSixC2 (0≤x≤1): First principle study

Ali

Islam

Hossain

et al. 2012

Physica B: Condensed Matter

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“…Once the elastic constants (C ij ) had been computed, the other mechanical properties were evaluated by standard procedures VoigtReuss-Hill (VRH) approximation [Hill, 1952] LiFePO 4 is Pnma. The polycrystalline bulk modulus B, shear modulus G, and Young's modulus E were determined using VRH approximations [He et al, 2011;Bai et al, 2014Bai et al, , 2010. According to Voigt approximation, bulk and shear modulus are expressed as…”

Section: Theoretical Methods and Detailsmentioning

confidence: 99%

Mechanical properties, electronic structure and alkali-ion diffusion of Eldfellite-type AFe(SO₄)₂ (A = Li, Na, K) as potential cathode materials comparing with LiFePO₄

Chong

Jiang

Feng

2017

J. Micromech. Mol. Phys.

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To elucidate the structure-performance relationship of the new potential cathode materials AFe(SO 4 ) 2 (A = Li, Na, K) compared with LiFePO 4 , first-principles calculations are performed to investigate the structure, mechanical stabilities and electronic properties of them. The calculated results show that AFe(SO 4 ) 2 (A = Li, Na, K) compounds are mechanically stable and exhibit strong anisotropy. LiFe(SO 4 ) 2 , NaFe(SO 4 ) 2 and KFe(SO 4 ) 2 are more brittle and have higher elastic modulus than LiFePO 4 , which is attributed to the strong chemical bonding of them. Electronic structure are predicted by HSE06 functional and the band gaps are 5.006, 4.996, 5.146 and 3.711 eV for LiFe(SO 4 ) 2 , NaFe(SO 4 ) 2 , KFe(SO 4 ) 2 and LiFePO 4 , respectively. Full ab initio molecular dynamics simulations are performed to calculate the mean square displacements and diffusion coefficients of the alkali-ion. NaFe(SO 4 ) 2 has large diffusion coefficient as 90.1×10 −11 m 2 /s at 1273 K, as well as larger activation energy as 0.167 eV. All the results contribute to understand the microscopic origin of the different behaviors of intercalation cathode used in rechargeable battery.

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Chemical bonding and elastic properties of Ti3AC2 phases (A=Si, Ge, and Sn): A first-principle study

Cited by 65 publications

References 35 publications

Elastic constants of polycrystalline Ti₃AlC₂ and Ti₃SiC₂ measured using coherent inelastic neutron scattering

Elastic constants of polycrystalline Ti₃AlC₂ and Ti₃SiC₂ measured using coherent inelastic neutron scattering

Phase stability, elastic, electronic, thermal and optical properties of Ti3Al1−xSixC2 (0≤x≤1): First principle study

Mechanical properties, electronic structure and alkali-ion diffusion of Eldfellite-type AFe(SO₄)₂ (A = Li, Na, K) as potential cathode materials comparing with LiFePO₄

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Chemical bonding and elastic properties of Ti3AC2 phases (A=Si, Ge, and Sn): A first-principle study

Cited by 65 publications

References 35 publications

Elastic constants of polycrystalline Ti3AlC2 and Ti3SiC2 measured using coherent inelastic neutron scattering

Elastic constants of polycrystalline Ti3AlC2 and Ti3SiC2 measured using coherent inelastic neutron scattering

Phase stability, elastic, electronic, thermal and optical properties of Ti3Al1−xSixC2 (0≤x≤1): First principle study

Mechanical properties, electronic structure and alkali-ion diffusion of Eldfellite-type AFe(SO4)2 (A = Li, Na, K) as potential cathode materials comparing with LiFePO4

Contact Info

Product

Resources

About

Elastic constants of polycrystalline Ti₃AlC₂ and Ti₃SiC₂ measured using coherent inelastic neutron scattering

Elastic constants of polycrystalline Ti₃AlC₂ and Ti₃SiC₂ measured using coherent inelastic neutron scattering

Mechanical properties, electronic structure and alkali-ion diffusion of Eldfellite-type AFe(SO₄)₂ (A = Li, Na, K) as potential cathode materials comparing with LiFePO₄