First-Principles Computations of Mechanical Properties of Ni^sub 2^Cr and Ni^sub 2^Mo

From: Metallurgical and Materials Transactions | Date: March 1, 2006| Author: | Copyright information

Nickel-based alloys are being considered for use as the outer container of the waste package for the disposal of high-level nuclear waste. During fabrication processes and long-term storage. Ni-based alloy outer containers can undergo microstructural changes due to the formation of Ni^sub 2^Cr, Ni^sub 2^Mo, and Ni^sub 2^(Cr, Mo), which are ordered orthorhombic (oI6) phases whose mechanical properties are unknown because of fabrication difficulties. To circumvent the experimental limitation, a first-principles quantum-mechanical code based on the full-potential linearized augmented plane-wave ...

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