Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 209, Issue -, Pages 58-69Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2016.08.013
Keywords
Miedema's theory; Formation enthalpy; Alloy; CALPHAD; Thermodynamics
Funding
- Fundamental Research Funds for the Central Universities
- National Natural Science Foundation of China (NFSC) [51471018, 51672015]
- National Thousand Young Talents Program of China
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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. (C) 2016 Elsevier B.V. All rights reserved.
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