The structural, electronic and mechanical properties of �� and �� phases in titanium using density functional theory
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Universiti Malaysia Perlis (UniMAP)
2021
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my.unimap-698472021-02-25T00:59:58Z The structural, electronic and mechanical properties of �� and �� phases in titanium using density functional theory N. A., Malik M., Yahaya N. N., Alam M. H., Ismail O. H., Hassan A. M. M., Ali M. H., Samat M. F. M., Taib mfariz@uitm.edu.my Biomedical Density functional theory Electronic properties First principles Mechanical properties Structural properties Titanium Link to publisher's homepage at http://ijneam.unimap.edu.my In this paper, the structural, electronic and mechanical properties of and phases in titanium (Ti) with the space group of P63/mmc and Im3m were computed by using first-principles calculations through density functional theory (DFT) method. The Cambridge Serial Total Energy Package (CASTEP) code that is based on the Density Functional Theory (DFT), which uses a total energy plane-wave pseudopotential method, is carried out the calculation of the properties. The accuracy of the model was confirmed by comparing the data with other previous theoretical and experimental studies in the literature. Using the computational method, we obtain that GGA-PBE functional has close agreement in lattice parameters and volume for and phases. The phase stability of Ti gives stable structure in phases due to the lower energy obtained. The higher peak in DOS of phase shows that the -Ti undergoes metallic characterized bond and -Ti phase undergoes strong hybridization of covalent atom. Analyzing the mechanical constant of both phases of Ti, the elastic constants (Cij) for and phases Ti are calculated together with their related bulk modulus (B), shear modulus (G), Young’s modulus (E), Pugh’s ratio (B/G) and Poisson’s ratio ( ) in order to explore the mechanical behaviour of Ti. The result suggests that phase for Ti shows that it is mechanically stable for biomedical application due to the lower value of E. 2021-02-25T00:59:58Z 2021-02-25T00:59:58Z 2020-12 Article International Journal of Nanoelectronics and Materials, vol.13(Special Issue), 2020, pages 11-20 1985-5761 (Printed) 1997-4434 (Online) http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69847 en NANOSYM, 2019; Universiti Malaysia Perlis (UniMAP) |
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Universiti Malaysia Perlis |
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Biomedical Density functional theory Electronic properties First principles Mechanical properties Structural properties Titanium |
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Biomedical Density functional theory Electronic properties First principles Mechanical properties Structural properties Titanium N. A., Malik M., Yahaya N. N., Alam M. H., Ismail O. H., Hassan A. M. M., Ali M. H., Samat M. F. M., Taib The structural, electronic and mechanical properties of �� and �� phases in titanium using density functional theory |
| description |
Link to publisher's homepage at http://ijneam.unimap.edu.my |
| author2 |
mfariz@uitm.edu.my |
| author_facet |
mfariz@uitm.edu.my N. A., Malik M., Yahaya N. N., Alam M. H., Ismail O. H., Hassan A. M. M., Ali M. H., Samat M. F. M., Taib |
| format |
Article |
| author |
N. A., Malik M., Yahaya N. N., Alam M. H., Ismail O. H., Hassan A. M. M., Ali M. H., Samat M. F. M., Taib |
| author_sort |
N. A., Malik |
| title |
The structural, electronic and mechanical properties of �� and �� phases in titanium using density functional theory |
| title_short |
The structural, electronic and mechanical properties of �� and �� phases in titanium using density functional theory |
| title_full |
The structural, electronic and mechanical properties of �� and �� phases in titanium using density functional theory |
| title_fullStr |
The structural, electronic and mechanical properties of �� and �� phases in titanium using density functional theory |
| title_full_unstemmed |
The structural, electronic and mechanical properties of �� and �� phases in titanium using density functional theory |
| title_sort |
structural, electronic and mechanical properties of �� and �� phases in titanium using density functional theory |
| publisher |
Universiti Malaysia Perlis (UniMAP) |
| publishDate |
2021 |
| url |
http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69847 |
| _version_ |
1698698671259910144 |