Dislocations and plasticity of KTaO$_3$ perovskite modeled with a new interatomic potential
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arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866910813827104768 |
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| author | Hirel, Pierre Yewou, Franck Junior Kakdeu Zhang, Jiawen Lu, Wenjun Fang, Xufei Carrez, Philippe |
| author_facet | Hirel, Pierre Yewou, Franck Junior Kakdeu Zhang, Jiawen Lu, Wenjun Fang, Xufei Carrez, Philippe |
| contents | Potassium tantalate KTaO3 is a cubic, paraelectric perovskite ceramic that exhibits surprising ductility at room temperature as most recently reported. Much like strontium titanate (SrTiO3), plastic deformation is accommodated by dislocations gliding in {110} planes. In this work we propose a new interatomic potential for KTaO3, and apply it to model dislocations with <110> Burgers vector. We demonstrate that dislocations dissociate, and finely characterize their core structure and Peierls potential. Dislocations of edge character can carry a positive or negative electric charge, but we show that charge-neutral configurations are energetically more favorable. We also perform high-resolution electron microscopy to validate our simulation methodology. Comparing our results with other ductile perovskites, we confirm KTaO3 to be ductile, but stiffer than SrTiO3. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_02184 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Dislocations and plasticity of KTaO$_3$ perovskite modeled with a new interatomic potential Hirel, Pierre Yewou, Franck Junior Kakdeu Zhang, Jiawen Lu, Wenjun Fang, Xufei Carrez, Philippe Materials Science Potassium tantalate KTaO3 is a cubic, paraelectric perovskite ceramic that exhibits surprising ductility at room temperature as most recently reported. Much like strontium titanate (SrTiO3), plastic deformation is accommodated by dislocations gliding in {110} planes. In this work we propose a new interatomic potential for KTaO3, and apply it to model dislocations with <110> Burgers vector. We demonstrate that dislocations dissociate, and finely characterize their core structure and Peierls potential. Dislocations of edge character can carry a positive or negative electric charge, but we show that charge-neutral configurations are energetically more favorable. We also perform high-resolution electron microscopy to validate our simulation methodology. Comparing our results with other ductile perovskites, we confirm KTaO3 to be ductile, but stiffer than SrTiO3. |
| title | Dislocations and plasticity of KTaO$_3$ perovskite modeled with a new interatomic potential |
| topic | Materials Science |
| url | https://arxiv.org/abs/2502.02184 |