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000845293 1001_ $$0P:(DE-HGF)0$$aKorbmacher, Dominique$$b0
000845293 245__ $$aModeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale
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000845293 520__ $$an this paper, we present a model which allows bridging the atomistic description of two-phase systems to the continuum level, using Ni-H as a model system. Considering configurational entropy, an attractive hydrogen–hydrogen interaction, mechanical deformations and interfacial effects, we obtained a fully quantitative agreement in the chemical potential, without the need for any additional adjustable parameter. We find that nonlinear elastic effects are crucial for a complete understanding of constant volume phase coexistence, and predict the phase diagram with and without elastic effects
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000845293 7001_ $$0P:(DE-Juel1)164854$$aBrinckmann, Steffen$$b2$$ufzj
000845293 7001_ $$0P:(DE-HGF)0$$aNeugebauer, Jörg$$b3
000845293 7001_ $$0P:(DE-Juel1)169125$$aHüter, Claas$$b4
000845293 7001_ $$0P:(DE-Juel1)130979$$aSpatschek, Robert$$b5$$eCorresponding author
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