The effects of point defects on thermal-mechanical properties of BiCuOTe: a first-principles study

Jiang, Ming; Guo, Xing-Can; Zu, Xiaotao; Singh, Chandra Veer

doi:10.1039/d2cp05175c

Cited by 2 publications

(3 citation statements)

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“…To study the influence of defect points and Er doping, we further calculated and compared the elastic properties of pure, defective, and doped Al3X (X = Li, Sc, and Zr). The defective and doped Al3X all satisfied the mechanical stability according to Equation (12). The results showed that the defective Al3X is not only energetically stable but also mechanically stable.…”

Section: Elastic Modulusmentioning

confidence: 87%

“…The results showed that point defects decrease the resistance to the strain of Al3Sc crystal, making it easy to undergo deformation; and (iii) the presence of VAl and ZrAl increases the elastic modulus and Poisson's ratios and ratios of the bulk modulus to the shear modulus To study the influence of defect points and Er doping, we further calculated and compared the elastic properties of pure, defective, and doped Al 3 X (X = Li, Sc, and Zr). The defective and doped Al 3 X all satisfied the mechanical stability according to Equation (12). The results showed that the defective Al 3 X is not only energetically stable but also mechanically stable.…”

Section: Elastic Modulusmentioning

confidence: 88%

“…For example, Dong et al [11] found that point defects positively affect the brittle behavior of Hf 5 BSi 3 . Jiang et al [12] investigated the effect of point defect on the structures and mechanical properties of defective BiCuOTe, and they found that point defects improved the elastic compliance but weakened the compression resistance of BiCuOTe. Fan et al [13] suggested that Al matrix with vacancy and substitutional rare element addition presented the ductility and nonuniform.…”

Section: Introductionmentioning

confidence: 99%

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The Effect of Point Defects on Young’s Modulus of the Off-Stoichiometric Al3X (X = Li, Sc, and Zr) Phases: A First-Principles Study

Meng,

Wang,

et al. 2023

Metals

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L12-Al3X (X = Li, Sc, and Zr) precipitates are the main strengthened phases of high-strength aluminum alloys and are critical for aerospace structural materials. Point defects and substitutional ternary elements change the mechanical properties of Al3X. In this paper, the effect of point defects, including vacancy, antisite, and substitutional element addition defects on the elastic modulus of the off-stoichiometric Al3X (X = Li, Sc, and Zr) phase were investigated by using first-principle calculations. The formation enthalpies of the defective Al3X alloy and isolated point defects in Al3X were calculated, and the results showed that the defects have an effect on the structure and elasticity of the off-stoichiometric Al3X phases. The lattice distortion, elastic constants, and elastic moduli were further investigated. It was found that the point defects increased the Young’s modulus for Al3Zr, and the doping of Er improved the Young’s modulus for off-stoichiometric Al3Li and Al3Sc. Adjusting the position of vacancies can improve the elastic modulus. In addition, the doping of substitutional elements (especially Sc, Ti, Zr, Hf, Ta, Mn, Ir, and Cf) can greatly increase the Young’s modulus of off-stoichiometric Al3Li.

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Section: Elastic Modulusmentioning

confidence: 87%

Section: Elastic Modulusmentioning

confidence: 88%