First-principles study on the elastic properties of Sr–Ti–O ceramics

Lu, Yanli; Jia, Dawei; Gao, Feng; Zheng, Chengbin; Hu, Tingting

doi:10.1016/j.ssc.2013.12.018

Cited by 27 publications

(22 citation statements)

References 29 publications

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“…A U increases with increasing anisotropy of the material . An A U value of 0.308 is obtained for KSN.…”

Section: Resultssupporting

confidence: 88%

“… The indices 1, 2, and 3 refer to the previously defined X , Y , and Z directions (see Figure ). The elastic tensor is determined by performing 6 finite distortions of the lattice and deriving the elastic constants from the strain‐stress relationship . Equation shows the criteria defining the elasticity modulus and mechanical stability of a tetragonal structure.…”

Section: Resultsmentioning

confidence: 99%

“…For a tetragonal structure, the bulk modulus K ( K R , K V ) and the shear modulus G ( G R , G V ) can be expressed as follows :

C^{2} = ({normalC}_{11} + {normalC}_{12}) {normalC}_{33} - 2 {normalC}_{13}^{2}

M = {normalC}_{11} + {normalC}_{12} + 2 {normalC}_{33} - 4 {normalC}_{13}

…”

Section: Resultsmentioning

confidence: 99%

“…Young's modulus ( E ), Poisson's ratio (ν), and the G / K ratio can be obtained from the bulk modulus and the shear modulus :

E = \frac{9 \cdot K \cdot G}{3 \cdot K + G}

ν = \frac{3 \cdot K - G}{6 \cdot K}

…”

Section: Resultsmentioning

confidence: 99%

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Investigation of anisotropic mechanical properties of textured KSr₂Nb₅O₁₅ ceramics via ab‐initio calculation and nanoindentation

et al. 2018

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Anisotropic mechanical properties of KSr2Nb5O15 (KSN) crystals were investigated through first‐principles calculations based on density functional theory. These properties were experimentally verified via nanoindentation on textured KSN ceramics fabricated, using a reactive template grain growth method. Nanoindentation was performed in directions parallel and perpendicular to the [001] direction of samples consisting of highly oriented grains with tetragonal symmetry. Calculations revealed that Nb‐O yields a relatively strong covalent effect and Nb‐O octahedral distortions induce spontaneous polarization in the KSN crystal. The measured indentation modulus values concurred with the predictions, based on the calculated elastic constants, as indicated by an anisotropic ratio of ~10% between the 2 tested orientations. The hardness exhibited negligible anisotropy. However, the predictions revealed a pronounced anisotropy of the Young's modulus (ratio of ~40% between the [100] direction and a direction tilted by ~45° from the [001] toward the [100]).

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“…A U increases with increasing anisotropy of the material . An A U value of 0.308 is obtained for KSN.…”

Section: Resultssupporting

confidence: 88%

Section: Resultsmentioning

confidence: 99%

“…For a tetragonal structure, the bulk modulus K ( K R , K V ) and the shear modulus G ( G R , G V ) can be expressed as follows :

C^{2} = ({normalC}_{11} + {normalC}_{12}) {normalC}_{33} - 2 {normalC}_{13}^{2}

M = {normalC}_{11} + {normalC}_{12} + 2 {normalC}_{33} - 4 {normalC}_{13}

…”

Section: Resultsmentioning

confidence: 99%

“…Young's modulus ( E ), Poisson's ratio (ν), and the G / K ratio can be obtained from the bulk modulus and the shear modulus :

E = \frac{9 \cdot K \cdot G}{3 \cdot K + G}

ν = \frac{3 \cdot K - G}{6 \cdot K}

…”

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

Investigation of anisotropic mechanical properties of textured KSr₂Nb₅O₁₅ ceramics via ab‐initio calculation and nanoindentation

et al. 2018

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“…2. Comparing the static bulk modulus and the fitted equilibrium volumes of Sr 2 TiO 4 , Sr 3 Ti 2 O 7 and SrTiO 3 from static EOS fitting in this work with the values from elastic constants in our previous work and experimental values [24][25][26][27], we find the discrepancies are very small (see Table 1). …”

Section: Properties From Equation Of Statementioning

confidence: 58%

First-principle calculations of the thermal properties of SrTiO 3 and SrO(SrTiO 3 ) n ( n =1,2)

Jia

Gao

et al. 2015

Solid State Communications

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The Effect of Pressure on Phase Stability and Mechanical Properties of Ti‐xSn Alloys

Li,

Tang,

Liu

et al. 2024

Adv Eng Mater

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The reaction of Sn trace element with Ti will produce metal compounds and affect the mechanical properties of Ti‐Sn alloy. Herein, Ti‐xSn (x = 5, 10, 15, 20, 25 wt%) alloy is prepared by laser cladding technology. The phase composition is detected by X‐ray diffraction. The effects of pressure on the mechanical properties and electronic structures of Ti3Sn, Ti2Sn compounds, α‐Ti, and β‐Ti are calculated by first principles. The results show that there are four phases of Ti3Sn, Ti2Sn, α‐Ti, and β‐Ti in the alloy. The calculation shows that Ti2Sn has the highest Young's modulus (154.97 GPa) and hardness (837.75 HV), followed by α‐Ti and Ti3Sn, and β‐Ti has the lowest. The hardness calculation results show that Ti2Sn has the highest hardness (837.75 HV), α‐Ti (561.22 HV), and Ti3Sn (290.81 HV), and β‐Ti has the lowest hardness (128.57 HV). The electron accumulation of each phase increases with the increase of pressure, and the covalent bond of Ti3Sn and Ti2Sn is strengthened. In particular, the presence of Ti2Sn significantly improves the hardness of the Ti‐25Sn alloy. This research elucidates Ti‐Sn compound phase stability and hardness, confirms the accuracy of the first principle, and provides valuable insights for the design of alloy compositions.

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First-principles study on the elastic properties of Sr–Ti–O ceramics

Cited by 27 publications

References 29 publications

Investigation of anisotropic mechanical properties of textured KSr₂Nb₅O₁₅ ceramics via ab‐initio calculation and nanoindentation

Investigation of anisotropic mechanical properties of textured KSr₂Nb₅O₁₅ ceramics via ab‐initio calculation and nanoindentation

First-principle calculations of the thermal properties of SrTiO 3 and SrO(SrTiO 3 ) n ( n =1,2)

The Effect of Pressure on Phase Stability and Mechanical Properties of Ti‐xSn Alloys

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First-principles study on the elastic properties of Sr–Ti–O ceramics

Cited by 27 publications

References 29 publications

Investigation of anisotropic mechanical properties of textured KSr2Nb5O15 ceramics via ab‐initio calculation and nanoindentation

Investigation of anisotropic mechanical properties of textured KSr2Nb5O15 ceramics via ab‐initio calculation and nanoindentation

First-principle calculations of the thermal properties of SrTiO 3 and SrO(SrTiO 3 ) n ( n =1,2)

The Effect of Pressure on Phase Stability and Mechanical Properties of Ti‐xSn Alloys

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Resources

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Investigation of anisotropic mechanical properties of textured KSr₂Nb₅O₁₅ ceramics via ab‐initio calculation and nanoindentation

Investigation of anisotropic mechanical properties of textured KSr₂Nb₅O₁₅ ceramics via ab‐initio calculation and nanoindentation