Studies on polyvacancies in model solids by molecular simulation.
In this project, we study the properties of all trivacancy configurations in face-centered cubic (FCC) and hexagonal close-packed (HCP) hard-sphere crystal models. 4 and 9 different trivacancy configurations were found for the FCC and HCP crystals respectively. Using a Widom particle insertion-delet...
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| Format: | Final Year Project (FYP) |
| Language: | English |
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2009
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| Online Access: | http://hdl.handle.net/10356/16813 |
| _version_ | 1826117671797653504 |
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| author | Teo, Grace Sock Leng. |
| author2 | Kwak Sang Kyu |
| author_facet | Kwak Sang Kyu Teo, Grace Sock Leng. |
| author_sort | Teo, Grace Sock Leng. |
| collection | NTU |
| description | In this project, we study the properties of all trivacancy configurations in face-centered cubic (FCC) and hexagonal close-packed (HCP) hard-sphere crystal models. 4 and 9 different trivacancy configurations were found for the FCC and HCP crystals respectively. Using a Widom particle insertion-deletion method in a MD simulation, the insertion probabilities of a trial particle at equilibrium into a trivacancy is determined. These probabilities were determined at 7 different densities, from melting point density and above. The free energy and equilibrium concentration of each trivacancy configuration is thus derived from there and compared to results from previous studies. The factors which determine the stability of a trivacancy are analyzed and discussed. |
| first_indexed | 2024-10-01T04:31:28Z |
| format | Final Year Project (FYP) |
| id | ntu-10356/16813 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T04:31:28Z |
| publishDate | 2009 |
| record_format | dspace |
| spelling | ntu-10356/168132023-03-03T15:35:05Z Studies on polyvacancies in model solids by molecular simulation. Teo, Grace Sock Leng. Kwak Sang Kyu School of Chemical and Biomedical Engineering DRNTU::Engineering::Chemical engineering In this project, we study the properties of all trivacancy configurations in face-centered cubic (FCC) and hexagonal close-packed (HCP) hard-sphere crystal models. 4 and 9 different trivacancy configurations were found for the FCC and HCP crystals respectively. Using a Widom particle insertion-deletion method in a MD simulation, the insertion probabilities of a trial particle at equilibrium into a trivacancy is determined. These probabilities were determined at 7 different densities, from melting point density and above. The free energy and equilibrium concentration of each trivacancy configuration is thus derived from there and compared to results from previous studies. The factors which determine the stability of a trivacancy are analyzed and discussed. Bachelor of Engineering (Chemical and Biomolecular Engineering) 2009-05-28T06:03:19Z 2009-05-28T06:03:19Z 2009 2009 Final Year Project (FYP) http://hdl.handle.net/10356/16813 en Nanyang Technological University 66 p. application/pdf |
| spellingShingle | DRNTU::Engineering::Chemical engineering Teo, Grace Sock Leng. Studies on polyvacancies in model solids by molecular simulation. |
| title | Studies on polyvacancies in model solids by molecular simulation. |
| title_full | Studies on polyvacancies in model solids by molecular simulation. |
| title_fullStr | Studies on polyvacancies in model solids by molecular simulation. |
| title_full_unstemmed | Studies on polyvacancies in model solids by molecular simulation. |
| title_short | Studies on polyvacancies in model solids by molecular simulation. |
| title_sort | studies on polyvacancies in model solids by molecular simulation |
| topic | DRNTU::Engineering::Chemical engineering |
| url | http://hdl.handle.net/10356/16813 |
| work_keys_str_mv | AT teogracesockleng studiesonpolyvacanciesinmodelsolidsbymolecularsimulation |