Vacancy growth in crystals
Free energy is the driving force behind many phenomenons in nature. In this study, the proposed <a>-1 method for predicting free energy in perfect crystals and monovacancy systems was evaluated. The average distance between the particle of interest and its nearest neighbors was first me...
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| Format: | Final Year Project |
| Language: | English |
| Published: |
2010
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| Subjects: | |
| Online Access: | http://hdl.handle.net/10356/39588 |
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| Institution: | Nanyang Technological University |
| Language: | English |
| Summary: | Free energy is the driving force behind many phenomenons in nature. In this study, the
proposed <a>-1 method for predicting free energy in perfect crystals and monovacancy
systems was evaluated. The average distance between the particle of interest and its
nearest neighbors was first measured. This distance was then used to approximate the
accessible volume of the particle using a sphere and a Wigner-Seitz cell. This
approximated volume was used to determine the particle’s free energy. This <a>-1
method provided free energy values close to the theoretical free energy values for perfect
crystal systems with Face Centered Cubic (FCC), Hexagonal Closed Pack (HCP) and
Body Centered Cubic (BCC) structures. In addition, it was discovered that the
approximation of the accessible volume to a sphere worked better for the FCC and HCP
crystal structure system while the approximation to a Wigner-Seitz cell worked better for
a BCC crystal structure system. Subsequently, this method was applied to a
monovacancy system with a FCC and a HCP structure. However, it did not provide
acceptable results for monovacancy systems. |
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