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Iron phosphate glasses: structure determination and displacement energy thresholds, using a fixed charge potential model
Iron phosphate glass is a versatile matrix for the immobilisation of various radioactive elements found in high-level nuclear waste (HLW). Quenched glass structures of iron phosphate glasses with Fe/P ratios of 0.33, 0.67 and 0.75 and with a composition of 40 mol% Fe2O3 and 60 mol% P2O5, with 4% and...
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2015
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| Online Access: | https://hdl.handle.net/2134/16873 |
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| _version_ | 1818173047026221056 |
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| author | Kitheri Joseph Kenny Jolley Roger Smith |
| author_facet | Kitheri Joseph Kenny Jolley Roger Smith |
| author_sort | Kitheri Joseph (7161017) |
| collection | Figshare |
| description | Iron phosphate glass is a versatile matrix for the immobilisation of various radioactive elements found in high-level nuclear waste (HLW). Quenched glass structures of iron phosphate glasses with Fe/P ratios of 0.33, 0.67 and 0.75 and with a composition of 40 mol% Fe2O3 and 60 mol% P2O5, with 4% and 17% Fe2 + ion concentrations were generated using molecular dynamics and the threshold displacement energies calculated. In the minimum energy structures, we found that in nearly all cases the P atoms were 4-fold coordinated. The potential energy per atom increased with increasing concentration of Fe2 + ions with similar Fe/P ratio, suggesting that decreasing the Fe2 + content is a stabilising factor. The average bond distances between Fe2 +-O, Fe3 +-O, P-O and O-O were calculated as 2.12, 1.88, 1.5 and 2.5 Å respectively. The threshold displacement energy (Ed) was found to be dependent upon the ion specie, less for Fe2 + ions compared to Fe3 + ions, and was overall slightly lower than that determined for borosilicate glass. |
| format | Default Article |
| id | rr-article-9387392 |
| institution | Loughborough University |
| publishDate | 2015 |
| record_format | Figshare |
| spelling | rr-article-93873922015-01-01T00:00:00Z Iron phosphate glasses: structure determination and displacement energy thresholds, using a fixed charge potential model Kitheri Joseph (7161017) Kenny Jolley (1250751) Roger Smith (1247901) Other mathematical sciences not elsewhere classified Condensed matter physics not elsewhere classified Computer simulation Displacement energy thresholds Iron phosphate glass Structure Mathematical Sciences not elsewhere classified Condensed Matter Physics Iron phosphate glass is a versatile matrix for the immobilisation of various radioactive elements found in high-level nuclear waste (HLW). Quenched glass structures of iron phosphate glasses with Fe/P ratios of 0.33, 0.67 and 0.75 and with a composition of 40 mol% Fe2O3 and 60 mol% P2O5, with 4% and 17% Fe2 + ion concentrations were generated using molecular dynamics and the threshold displacement energies calculated. In the minimum energy structures, we found that in nearly all cases the P atoms were 4-fold coordinated. The potential energy per atom increased with increasing concentration of Fe2 + ions with similar Fe/P ratio, suggesting that decreasing the Fe2 + content is a stabilising factor. The average bond distances between Fe2 +-O, Fe3 +-O, P-O and O-O were calculated as 2.12, 1.88, 1.5 and 2.5 Å respectively. The threshold displacement energy (Ed) was found to be dependent upon the ion specie, less for Fe2 + ions compared to Fe3 + ions, and was overall slightly lower than that determined for borosilicate glass. 2015-01-01T00:00:00Z Text Journal contribution 2134/16873 https://figshare.com/articles/journal_contribution/Iron_phosphate_glasses_structure_determination_and_displacement_energy_thresholds_using_a_fixed_charge_potential_model/9387392 CC BY 4.0 |
| spellingShingle | Other mathematical sciences not elsewhere classified Condensed matter physics not elsewhere classified Computer simulation Displacement energy thresholds Iron phosphate glass Structure Mathematical Sciences not elsewhere classified Condensed Matter Physics Kitheri Joseph Kenny Jolley Roger Smith Iron phosphate glasses: structure determination and displacement energy thresholds, using a fixed charge potential model |
| title | Iron phosphate glasses: structure determination and displacement energy thresholds, using a fixed charge potential model |
| title_full | Iron phosphate glasses: structure determination and displacement energy thresholds, using a fixed charge potential model |
| title_fullStr | Iron phosphate glasses: structure determination and displacement energy thresholds, using a fixed charge potential model |
| title_full_unstemmed | Iron phosphate glasses: structure determination and displacement energy thresholds, using a fixed charge potential model |
| title_short | Iron phosphate glasses: structure determination and displacement energy thresholds, using a fixed charge potential model |
| title_sort | iron phosphate glasses: structure determination and displacement energy thresholds, using a fixed charge potential model |
| topic | Other mathematical sciences not elsewhere classified Condensed matter physics not elsewhere classified Computer simulation Displacement energy thresholds Iron phosphate glass Structure Mathematical Sciences not elsewhere classified Condensed Matter Physics |
| url | https://hdl.handle.net/2134/16873 |