Abstract
We present an effective atomic interaction potential for crystalline α-Al2O3 generated by the program potfit. The Wolf direct, pairwise summation method with spherical truncation is used for electrostatic interactions. The polarizability of oxygen atoms is included by use of the Tangney-Scandolo interatomic force field approach. The potential is optimized to reproduce the forces, energies, and stresses in relaxed and strained configurations as well as {0001}, $\lbrace 10\overline{1}0\rbrace${101¯0}, and $\lbrace 11\overline{2}0\rbrace${112¯0} surfaces of Al2O3. Details of the force field generation are given, and its validation is demonstrated. We apply the developed potential to investigate crack propagation in α-Al2O3 single crystals.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.