Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10714090 | Physica B: Condensed Matter | 2012 | 5 Pages |
Abstract
The structural, electronic and elastic properties of potassium hexatitanate (K2Ti6O13) whisker were investigated using first-principles calculations. The calculated cell parameters of K2Ti6O13 including lattice constants and atomic positions are in good agreement with the experimental data. The obtained formation enthalpy (â61.1535 eV/atom) and cohesive energy (â137.4502 eV/atom) are both negative, showing its high structural stability. Further analysis of the electronic structures shows that the potassium hexatitanate is a wide-band semiconductor. Within K2Ti6O13 crystal, the Tiî¸O bonding interactions are stronger than that of Kî¸O, while no apparent Kî¸Ti bonding interactions can be observed. The structural stability of K2Ti6O13 was closely associated with the covalent bond interactions between Ti (d) and O (p) orbits. Further calculations on elastic properties show that K2Ti6O13 is a high stiffness and brittle material with small anisotropy in shear and compression.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Hua Manyu, Li Yimin, Long Chunguang, Li Xia,