Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations
Iron-phosphate glasses, due to their properties, have many potential applications. One of the most promising seems to be nuclear waste immobilization. Radioactive <sup>90</sup>Sr isotope is the main short-lived product of fission and, due to its high solubility, it can enter groundwater...
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| Format: | Article |
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MDPI AG
2021-08-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/14/15/4326 |
| _version_ | 1797525367074848768 |
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| author | Pawel Goj Aleksandra Wajda Pawel Stoch |
| author_facet | Pawel Goj Aleksandra Wajda Pawel Stoch |
| author_sort | Pawel Goj |
| collection | DOAJ |
| description | Iron-phosphate glasses, due to their properties, have many potential applications. One of the most promising seems to be nuclear waste immobilization. Radioactive <sup>90</sup>Sr isotope is the main short-lived product of fission and, due to its high solubility, it can enter groundwater and pose a threat to the environment. On the other hand, Sr is an important element in hard tissue metabolic processes, and phosphate glasses containing Sr are considered bioactive. This study investigated the effect of SrO addition on a glass structure of nominal 30Fe<sub>2</sub>O<sub>3</sub>-70P<sub>2</sub>O<sub>5</sub> chemical composition using classical molecular dynamics simulations. To describe the interaction between Sr-O ion pairs, new interatomic potential parameters of the Buckingham-type were developed and tested for crystalline compounds. The short-range structure of the simulated glasses is presented and is in agreement with previous experimental and theoretical studies. The simulations showed that an increase in SrO content in the glass led to phosphate network depolymerization. Analysis demonstrated that the non-network oxygen did not take part in the phosphate network depolymerization. Furthermore, strontium aggregation in the glass structure was observed to lead to the non-homogeneity of the glass network. It was demonstrated that Sr ions prefer to locate near to Fe(II), which may induce crystallization of strontium phosphates with divalent iron. |
| first_indexed | 2024-03-10T09:11:49Z |
| format | Article |
| id | doaj.art-31d119ed888b4d0f9d8a5498fa89994c |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T09:11:49Z |
| publishDate | 2021-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-31d119ed888b4d0f9d8a5498fa89994c2023-11-22T05:55:07ZengMDPI AGMaterials1996-19442021-08-011415432610.3390/ma14154326Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics SimulationsPawel Goj0Aleksandra Wajda1Pawel Stoch2Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Mickiewicza 30, 30-059 Kraków, PolandFaculty of Materials Science and Ceramics, AGH University of Science and Technology, Mickiewicza 30, 30-059 Kraków, PolandFaculty of Materials Science and Ceramics, AGH University of Science and Technology, Mickiewicza 30, 30-059 Kraków, PolandIron-phosphate glasses, due to their properties, have many potential applications. One of the most promising seems to be nuclear waste immobilization. Radioactive <sup>90</sup>Sr isotope is the main short-lived product of fission and, due to its high solubility, it can enter groundwater and pose a threat to the environment. On the other hand, Sr is an important element in hard tissue metabolic processes, and phosphate glasses containing Sr are considered bioactive. This study investigated the effect of SrO addition on a glass structure of nominal 30Fe<sub>2</sub>O<sub>3</sub>-70P<sub>2</sub>O<sub>5</sub> chemical composition using classical molecular dynamics simulations. To describe the interaction between Sr-O ion pairs, new interatomic potential parameters of the Buckingham-type were developed and tested for crystalline compounds. The short-range structure of the simulated glasses is presented and is in agreement with previous experimental and theoretical studies. The simulations showed that an increase in SrO content in the glass led to phosphate network depolymerization. Analysis demonstrated that the non-network oxygen did not take part in the phosphate network depolymerization. Furthermore, strontium aggregation in the glass structure was observed to lead to the non-homogeneity of the glass network. It was demonstrated that Sr ions prefer to locate near to Fe(II), which may induce crystallization of strontium phosphates with divalent iron.https://www.mdpi.com/1996-1944/14/15/4326iron-phosphate glassmolecular dynamicsstrontiumglass network |
| spellingShingle | Pawel Goj Aleksandra Wajda Pawel Stoch Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations Materials iron-phosphate glass molecular dynamics strontium glass network |
| title | Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations |
| title_full | Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations |
| title_fullStr | Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations |
| title_full_unstemmed | Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations |
| title_short | Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations |
| title_sort | development of a new sr o parameterization to describe the influence of sro on iron phosphate glass structural properties using molecular dynamics simulations |
| topic | iron-phosphate glass molecular dynamics strontium glass network |
| url | https://www.mdpi.com/1996-1944/14/15/4326 |
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