Title
An ab initio study of the elastic behavior of single crystal group (IV) diborides at elevated temperature
Publication Date
2010
Document Type
Article
Abstract
We report on an ab initio molecular dynamics study of the lattice parameters, thermal expansion coefficients, and elastic constants of ZrB2" role="presentation" style="display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative;">ZrB2ZrB2, TiB2" role="presentation" style="display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative;">TiB2TiB2, and HfB2" role="presentation" style="display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative;">HfB2HfB2 ceramics at ultrahigh temperatures (up to 2200 K). Equilibrium lattice parameters of the ceramics are determined at finite temperatures. A finite strain method is used to extract the stiffness tensor of the ceramics. The results obtained for ZrB2" role="presentation" style="display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative;">ZrB2ZrB2 and TiB2" role="presentation" style="display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative;">TiB2TiB2 agree well with experimental results reported in the literature. Our work demonstrate that accurate properties may be obtained from a statistical averaging of the lattice parameters alone neglecting phonon interactions.
Comments
M. Gonzales, J. Chessa and C. V. Ramana, "An ab initio study of the elastic behavior of single crystal group (IV) diborides at elevated temperatures," Appl. Phys. Lett., vol. 97, (21), pp. 211908, 2010. Available: https://doi.org/10.1063/1.3514238. DOI: 10.1063/1.3514238.