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| Title: | PATHFINDER toolkit for analysis of ion migration pathways in solids |
| Issue Date: | 2020 |
| Citation: | Kabanov A.A. PATHFINDER toolkit for analysis of ion migration pathways in solids / A.A. Kabanov, Ye.A. Morkhova, N.A. Kabanova // Информационные технологии и нанотехнологии (ИТНТ-2020). Сборник трудов по материалам VI Международной конференции и молодежной школы (г. Самара, 26-29 мая): в 4 т. / Самар. нац.-исслед. ун-т им. С. П. Королева (Самар. ун-т), Ин-т систем. обраб. изобр. РАН-фил. ФНИЦ "Кристаллография и фотоника" РАН; [под ред. В. А. Фурсова]. – Самара: Изд-во Самар. ун-та, 2020. – Том 4. Науки о данных. – 2020. – С. 861-863. |
| Abstract: | We have developed a set of shell scripts for an efficient generation and analysis of ion conductivity pathways in solids. This set of shell-scripts is called "PATHFINDER" and can be freely download at http://batterymaterials.info/downloads. PATHFINDER toolkit allows to identify ion migration pathways and generates corresponding structural files with pathways. PATHFINDER may help with transition state finding and subsequent precise DFT modeling (within NEB approach). We have shown a few examples how to apply scripts of searching for multivalent ion conductivity in magnesium-, calcium-, and strontium–oxygen-containing compounds. |
| URI: | http://repo.ssau.ru/jspui/handle/123456789/12961 |
| Appears in Collections: | Информационные технологии и нанотехнологии |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| ИТНТ-2020_том 4-861-863.pdf | 351.39 kB | Adobe PDF | View/Open |
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