Publication details
Ab initio calculations of theoretical tensile strength in metals and intermetalics
| Authors | |
|---|---|
| Year of publication | 2001 |
| Type | Article in Proceedings |
| Conference | Computational Modeling of Materials, Minerals, and Metals Processing |
| MU Faculty or unit | |
| Citation | |
| Field | Solid matter physics and magnetism |
| Keywords | tensile strength; intermetalics; ab initio; theoretical tensile strength |
| Description | Theoretical tensile strength in W, NiAl and transition metal disilicides MoSi$_2$ and WSi$_2$ with C11$_b$ structure is calculated. In W and NiAl, we consider uniaxial tension along [001] and [111] directions. Calculated results compare favorable with experimental value of 24.7$\pm$3.6 GPa obtained for tungsten whiskers grown along the [110] direction. Similarly, in NiAl, the 'hard' orientation [001] differs very significantly from the [111] orientation ($\sigma^{th}_{001}$ = 46 GPa, $\sigma^{th}_{111}$ = 25 GPa). This anisotropy is explained in terms of higher-symmetry structures present or absent on the calculated deformation paths. In disilicides, the theoretical strength is calculated for [001] loading ($\sigma^{th}_{001}$ = 37 GPa and 38 GPa for MoSi$_2$ and WSi$_2$, respectively). The role of relaxation of internal structure parameter is discussed and changes in bonding conditions during the tensile test are analyzed. |