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Prediction of Thermodynamically Stable Compounds of the Sc–N System under High Pressure
[Image: see text] Materials under high pressure often exhibit unusual physical and chemical behaviors. We investigated the Sc–N system under high pressure in the range of 0–110 GPa using variable-composition methodology implemented in Universal Structure Predictor: Evolutionary Xtallograpgy (USPEX)...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645223/ https://www.ncbi.nlm.nih.gov/pubmed/31459249 http://dx.doi.org/10.1021/acsomega.8b01602 |
| _version_ | 1783437416443412480 |
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| author | Aslam, Muhammad Aamir Ding, Z. J. |
| author_facet | Aslam, Muhammad Aamir Ding, Z. J. |
| author_sort | Aslam, Muhammad Aamir |
| collection | PubMed |
| description | [Image: see text] Materials under high pressure often exhibit unusual physical and chemical behaviors. We investigated the Sc–N system under high pressure in the range of 0–110 GPa using variable-composition methodology implemented in Universal Structure Predictor: Evolutionary Xtallograpgy (USPEX) in conjunction with Vienna Ab Initio Simulation Package (VASP). The calculation led to prediction of new thermodynamically stable compounds, Sc(4)N(3), Sc(8)N(7), ScN(3), and ScN(5), and also phase transition of ScN(5) from triclinic to monoclinic at 104 GPa. These results are important to understand the structure of Sc–N compounds under high pressure and their elastic and electronic properties. |
| format | Online Article Text |
| id | pubmed-6645223 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2018 |
| publisher | American Chemical Society |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-66452232019-08-27 Prediction of Thermodynamically Stable Compounds of the Sc–N System under High Pressure Aslam, Muhammad Aamir Ding, Z. J. ACS Omega [Image: see text] Materials under high pressure often exhibit unusual physical and chemical behaviors. We investigated the Sc–N system under high pressure in the range of 0–110 GPa using variable-composition methodology implemented in Universal Structure Predictor: Evolutionary Xtallograpgy (USPEX) in conjunction with Vienna Ab Initio Simulation Package (VASP). The calculation led to prediction of new thermodynamically stable compounds, Sc(4)N(3), Sc(8)N(7), ScN(3), and ScN(5), and also phase transition of ScN(5) from triclinic to monoclinic at 104 GPa. These results are important to understand the structure of Sc–N compounds under high pressure and their elastic and electronic properties. American Chemical Society 2018-09-20 /pmc/articles/PMC6645223/ /pubmed/31459249 http://dx.doi.org/10.1021/acsomega.8b01602 Text en Copyright © 2018 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
| spellingShingle | Aslam, Muhammad Aamir Ding, Z. J. Prediction of Thermodynamically Stable Compounds of the Sc–N System under High Pressure |
| title | Prediction of Thermodynamically Stable Compounds of
the Sc–N System under High Pressure |
| title_full | Prediction of Thermodynamically Stable Compounds of
the Sc–N System under High Pressure |
| title_fullStr | Prediction of Thermodynamically Stable Compounds of
the Sc–N System under High Pressure |
| title_full_unstemmed | Prediction of Thermodynamically Stable Compounds of
the Sc–N System under High Pressure |
| title_short | Prediction of Thermodynamically Stable Compounds of
the Sc–N System under High Pressure |
| title_sort | prediction of thermodynamically stable compounds of
the sc–n system under high pressure |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645223/ https://www.ncbi.nlm.nih.gov/pubmed/31459249 http://dx.doi.org/10.1021/acsomega.8b01602 |
| work_keys_str_mv | AT aslammuhammadaamir predictionofthermodynamicallystablecompoundsofthescnsystemunderhighpressure AT dingzj predictionofthermodynamicallystablecompoundsofthescnsystemunderhighpressure |