Study of surface energy and surface relaxation of Ni(100), Ni(110) and Ni(111) using Vienna ab-initio simulation package (VASP).

• 主要作者: Mayas Singh.
• 其他作者: Chen Yuan
• 格式: Final Year Project
• 語言: English
• 出版: 2009
• 主題: DRNTU::Engineering::Materials::Metallic materials
• 在線閱讀: http://hdl.handle.net/10356/16465
• 機構: Nanyang Technological University

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.