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Miedema Calculator: A thermodynamic platform for predicting formation enthalpies of alloys within framework of Miedema’s Theory

2016; Elsevier BV; Volume: 209; Linguagem: Inglês

10.1016/j.cpc.2016.08.013

1879-2944

Ruifeng Zhang, Songyou Zhang, Zhaoming He, Jiaqi Jing, S.H. Sheng,

nanoparticles nucleation surface interactions

The theoretical background and implementation of “Miedema Calculator”, a thermodynamic platform for predicting formation enthalpies of various alloys within framework of Miedema’s theory, is summarized and presented. Several user-friendly interfaces are designed for the following major functional modules, i.e. the formation enthalpies of binary intermetallic compounds based on the original Miedema’s model and two more improved ones, the chemical, elastic and structural enthalpies of solid solutions, the formation enthalpies of amorphous alloys, the volume corrections upon alloying, and the formation enthalpies of ternary alloys based on various geometrical models. Various models and methods have been justified and implemented into the platform together with the unified model parameters and properties for each element as a basic database. A set of critical tests and evaluations have been performed on each module, providing its efficiency and validation for a fast screening of thermodynamic properties of various alloys.