Energy of Ni/Ni${}_3$Al Interface: a Temperature-Dependent Theoretical Study

Abstract

Using plane wave {\textit{ab-initio}} and Monte Carlo techniques, the Ni/Ni${}_3$Al interfacial energy is studied and the results from the different techniques are critically compared. Two issues deserved special attention: the dependency of the interface energy with the supercell size, for the {\textit{ab-initio}} calculations, and the temperature dependence of the interface energy. The calculations show that from 0K up to 1000 K that energy decreases by 1 mJ/m${}^2$.

4 pages, 3 figures

References in corpus (1)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Cited by in corpus (1)

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