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Theoretical insights into the Peierls plasticity in SrTiO₃ ceramics via dislocation remodelling.

ABSTRACT: An in-depth understanding of the dislocations motion process in non-metallic materials becomes increasingly important, stimulated by the recent emergence of ceramics and semiconductors with unexpected room temperature dislocation-mediated plasticity. In this work, local misfit energy is put forward to accurately derive the Peierls stress and model the dislocation process in SrTiO₃ ceramics instead of the generalized stacking fault (GSF) approach, which considers the in-plane freedom degrees of the atoms near the shear plane and describes the breaking and re-bonding processes of the complex chemical bonds. Particularly, we discover an abnormal shear-dependence of local misfit energy, which originates from the re-bonding process of the Ti-O bonds and the reversal of lattice dipoles. In addition, this approach predicts that oxygen vacancies in the SrTiO₃ can facilitate the nucleation and activation of dislocations with improvement of fracture toughness, owing to the reduction of average misfit energy and Peierls stress due to the disappearance of lattice dipole reversal. This work provides undiscovered insights into the dislocation process in non-metallic materials, which may bring implications to tune the plasticity and explore unknown ductile compositions.

SUBMITTER: Li Y

PROVIDER: S-EPMC9663548 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature

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Theoretical insights into the Peierls plasticity in SrTiO<sub>3</sub> ceramics via dislocation remodelling.

Li Yi Y Liu Xiangyang X Zhang Peng P Han Yi Y Huang Muzhang M Wan Chunlei C

Nature communications 20221114 1

An in-depth understanding of the dislocations motion process in non-metallic materials becomes increasingly important, stimulated by the recent emergence of ceramics and semiconductors with unexpected room temperature dislocation-mediated plasticity. In this work, local misfit energy is put forward to accurately derive the Peierls stress and model the dislocation process in SrTiO<sub>3</sub> ceramics instead of the generalized stacking fault (GSF) approach, which considers the in-plane freedom d ...[more]

PMID: 36376322

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Project description:This work considers the enhancement of the thermoelectric figure of merit, ZT, of SrTiO3 (STO) semiconductors by (La, Dy and N) co-doping. We have focused on SrTiO3 because it is a semiconductor with a high Seebeck coefficient compared to that of metals. It is expected that SrTiO3 can provide a high power factor, because the capability of converting heat into electricity is proportional to the Seebeck coefficient squared. This research aims to improve the thermoelectric performance of SrTiO3 by replacing host atoms by La, Dy and N atoms based on a theoretical approach performed with the Vienna Ab Initio Simulation Package (VASP) code. Here, undoped SrTiO3, Sr0.875La0.125TiO3, Sr0.875Dy0.125TiO3, SrTiO2.958N0.042, Sr0.750La0.125Dy0.125TiO3 and Sr0.875La0.125TiO2.958N0.042 are studied to investigate the influence of La, Dy and N doping on the thermoelectric properties of the SrTiO3 semiconductor. The undoped and La-, Dy- and N-doped STO structures are optimized. Next, the density of states (DOS), band structures, Seebeck coefficient, electrical conductivity per relaxation time, thermal conductivity per relaxation time and figure of merit (ZT) of all the doped systems are studied. From first-principles calculations, STO exhibits a high Seebeck coefficient and high figure of merit. However, metal and nonmetal doping, i.e., (La, N) co-doping, can generate a figure of merit higher than that of undoped STO. Interestingly, La, Dy and N doping can significantly shift the Fermi level and change the DOS of SrTiO3 around the Fermi level, leading to very different thermoelectric properties than those of undoped SrTiO3. All doped systems considered here show greater electrical conductivity per relaxation time than undoped STO. In particular, (La, N) co-doped STO exhibits the highest ZT of 0.79 at 300 K, and still a high value of 0.77 at 1000 K, as well as high electrical conductivity per relaxation time. This renders it a viable candidate for high-temperature applications.

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Theoretical insights into the Peierls plasticity in SrTiO₃ ceramics via dislocation remodelling.

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Theoretical insights into the Peierls plasticity in SrTiO<sub>3</sub> ceramics via dislocation remodelling.

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Theoretical insights into the Peierls plasticity in SrTiO3 ceramics via dislocation remodelling.

Publications

Theoretical insights into the Peierls plasticity in SrTiO<sub>3</sub> ceramics via dislocation remodelling.

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OmicsDI is part of the ELIXIR infrastructure

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Theoretical insights into the Peierls plasticity in SrTiO₃ ceramics via dislocation remodelling.