|Ab initio calculation of the ideal tensile strength in copper and nickel aluminide|
SOB, M., WANG, L. G., VITEK, V.
vol. 36 (1998), no. 3, pp. 145 - 152
Fully self-consistent ab initio electronic structure calculation of the theoretical tensile strength of single-crystalline copper and NiAl loaded uniaxially along several crystallographic directions is performed using the full-potential LAPW method. In copper, the calculated theoretical tensile strengths are about an order of magnitude higher than the measured ones. This is in contrast with a recent similar analysis performed for tungsten where a good agreement with experimental data was attained. This indicates that another instability occurs in the material before the critical tensile stress is reached. In NiAl, the "hard" orientation  differs very significantly from the  orientation; this anisotropy may be understood in terms of higher-symmetry structures present along some deformation paths.
copper, NiAl, tensile strength, full-potential LAPW method, higher-symmetry structures
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