Mishra, A. K. ; Nandini, Garg ; Shanavas, K. V. ; Achary, S. N. ; Tyagi, A. K. ; Surinder, Sharma M. (2011) High pressure structural stability of BaLiF3 Journal of Applied Physics, 110 (12). 123505_1-123505_6. ISSN 0021-8979
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Official URL: http://jap.aip.org/resource/1/japiau/v110/i12/p123...
Related URL: http://dx.doi.org/10.1063/1.3670036
Abstract
High pressure x-ray diffraction studies on inverse-perovskite BaLiF3 show that this compound is structurally stable up to -50 GPa. The bulk modulus of BaLiF3 is determined to be 75.9GPa which is in close agreement with that determined from a semi-empirical formulation. Our ab initio calculations show that among the three alkaline earth fluoro perovskites (ALiF3, A=Ba, Ca, and Sr) which crystallize in the inverse-perovskite structure, BaLiF3 is the least brittle at ambient conditions and also that the degree of brittleness decreases at high pressures. The behavior of the elastic constants at high pressure accompanied by a reduction in the bandgap indicates a decrease in the directional nature of the bonding.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| Keywords: | Ab Initio Calculations; Barium Compounds; Bonds (chemical); Brittleness; Crystal Structure; Elastic Constants; Elastic Moduli; Energy Gap; High-pressure Effects; Lithium Compounds; X-ray Diffraction |
| ID Code: | 81871 |
| Deposited On: | 09 Feb 2012 04:50 |
| Last Modified: | 09 Feb 2012 04:50 |
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