Study of surface energy and surface relaxation of Ni(100), Ni(110) and Ni(111) using Vienna ab-initio simulation package (VASP).
Surface energy and surface relaxation are two basic properties in surface science and their accurate values are needed since they are used extensively in studying many other surface phenomena such as adsorption, crystal growth, brittle fracture etc. In this final year project report, the surface ene...
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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/10356/16465 |
| _version_ | 1826121364697776128 |
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| author | Mayas Singh. |
| author2 | Chen Yuan |
| author_facet | Chen Yuan Mayas Singh. |
| author_sort | Mayas Singh. |
| collection | NTU |
| description | Surface energy and surface relaxation are two basic properties in surface science and their accurate values are needed since they are used extensively in studying many other surface phenomena such as adsorption, crystal growth, brittle fracture etc. In this final year project report, the surface energy, surface relaxation energy and the change in geometry of the surface after relaxation of the three low index nickel surfaces Ni(100), Ni(110) and Ni(111) are calculated using VASP (Vienna Ab-initio Simulation Package). VASP uses first principle methods derived from quantum mechanics, molecular dynamics and density functional theory. The trends in the obtained values for surface energies and surface relaxations in Ni(100), Ni(110) and Ni(111) are noted and discussed. Ni(111) is found to be the most energetically stable surface whereas Ni(110) is found to have the highest surface energy and most relaxation among the three surfaces. The report also provides a summary of existing published values derived using various other theoretical and experimental methods. The obtained results from this project are found to be consistent with the other reported values and hence these outputs from this project report can be used for future studies of nickel surfaces. |
| first_indexed | 2024-10-01T05:31:27Z |
| format | Final Year Project (FYP) |
| id | ntu-10356/16465 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T05:31:27Z |
| publishDate | 2009 |
| record_format | dspace |
| spelling | ntu-10356/164652023-03-03T15:36:26Z Study of surface energy and surface relaxation of Ni(100), Ni(110) and Ni(111) using Vienna ab-initio simulation package (VASP). Mayas Singh. Chen Yuan School of Chemical and Biomedical Engineering DRNTU::Engineering::Materials::Metallic materials Surface energy and surface relaxation are two basic properties in surface science and their accurate values are needed since they are used extensively in studying many other surface phenomena such as adsorption, crystal growth, brittle fracture etc. In this final year project report, the surface energy, surface relaxation energy and the change in geometry of the surface after relaxation of the three low index nickel surfaces Ni(100), Ni(110) and Ni(111) are calculated using VASP (Vienna Ab-initio Simulation Package). VASP uses first principle methods derived from quantum mechanics, molecular dynamics and density functional theory. The trends in the obtained values for surface energies and surface relaxations in Ni(100), Ni(110) and Ni(111) are noted and discussed. Ni(111) is found to be the most energetically stable surface whereas Ni(110) is found to have the highest surface energy and most relaxation among the three surfaces. The report also provides a summary of existing published values derived using various other theoretical and experimental methods. The obtained results from this project are found to be consistent with the other reported values and hence these outputs from this project report can be used for future studies of nickel surfaces. Bachelor of Engineering (Chemical and Biomolecular Engineering) 2009-05-26T06:50:01Z 2009-05-26T06:50:01Z 2009 2009 Final Year Project (FYP) http://hdl.handle.net/10356/16465 en Nanyang Technological University 47 p. application/pdf |
| spellingShingle | DRNTU::Engineering::Materials::Metallic materials Mayas Singh. Study of surface energy and surface relaxation of Ni(100), Ni(110) and Ni(111) using Vienna ab-initio simulation package (VASP). |
| title | Study of surface energy and surface relaxation of Ni(100), Ni(110) and Ni(111) using Vienna ab-initio simulation package (VASP). |
| title_full | Study of surface energy and surface relaxation of Ni(100), Ni(110) and Ni(111) using Vienna ab-initio simulation package (VASP). |
| title_fullStr | Study of surface energy and surface relaxation of Ni(100), Ni(110) and Ni(111) using Vienna ab-initio simulation package (VASP). |
| title_full_unstemmed | Study of surface energy and surface relaxation of Ni(100), Ni(110) and Ni(111) using Vienna ab-initio simulation package (VASP). |
| title_short | Study of surface energy and surface relaxation of Ni(100), Ni(110) and Ni(111) using Vienna ab-initio simulation package (VASP). |
| title_sort | study of surface energy and surface relaxation of ni 100 ni 110 and ni 111 using vienna ab initio simulation package vasp |
| topic | DRNTU::Engineering::Materials::Metallic materials |
| url | http://hdl.handle.net/10356/16465 |
| work_keys_str_mv | AT mayassingh studyofsurfaceenergyandsurfacerelaxationofni100ni110andni111usingviennaabinitiosimulationpackagevasp |