Critical issues on coherent interface energy calculations revisited: The case of Al/TiB<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si5.svg" display="inline" id="d1e6011"><mml:msub><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>

Properties of Al/TiB2 heterophase interfaces are investigated by means atomic-scale calculations. Focusing on practically important (111)Al//(0001)TiB2basal interfaces, our study allows to clarify various ambiguities present in the literature when calculating coherent interface energies non-binary systems: (i) while neglected earlier works Al/TiB2, elasticity effects properly taken into account, (ii) a critical point determining stability being related chemical potentials ordered compounds, their ranges values determined careful analysis ensuring TiB2 and absence undesired other phases, (iii) comparing different simulation systems leads conclude that periodic boundary conditions should be preferred free surface ones, frequently used studies. This work is first attempt bring improvements same methodology obtain more realistic than those previously available literature.