Relationship between the 2-body Parameters of the Biswas-Hamann and the Bauer-Maysenholder-Seeger Potential Functions |
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| Authors: | Teik-Cheng Lim |
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| Institution: | (1) Nanoscience and Nanotechnology Initiative, Faculty of Engineering, National University of Singapore, 9 Engineering Drive 1, S 117576, Republic of Singapore |
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| Abstract: | A theoretical relation between the Bauer-Maysenholder-Seeger (BMS) and the Biswas-Hamann (BH) potential function has been developed herein for the case of 2-body interaction. By equating derivatives of these two potential functions for the 2-body part, a loose form of BMS is expressed in terms of BH parameters with a scaling factor. The validity of the developed parametric relationships has been graphically demonstrated, and the suitability discussed with reference to the extent and direction of bond distortion. |
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| Keywords: | interatomic interactions parametric relationship potential functions |
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