Assessments of molar volumes of Co-, Ni- and Ti- related bcc and fcc phases |
| |
| Affiliation: | 1. Materials Genome Institute, Shanghai University, 200444, Shanghai, China;2. School of Materials Science and Engineering, Shanghai University, 200444, Shanghai, China;1. School of Materials and Energy, Guangdong University of Technology, Guangzhou, Guangdong 510006, PR China;2. Scientific Forming Technologies Corporation, Columbus, OH 43235, USA;3. School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA;4. Georgia Tech Research Institute, Georgia Institute of Technology, Atlanta, GA 30332, USA;1. Center for Hierarchical Materials Design (CHiMaD), Northwestern University, 2205 Tech Drive, Evanston, IL 60208, USA;2. Materials Science and Engineering Division, National Institute of Standards and Technology, 100 Bureau Dr., MS 8555, Gaithersburg, MD 20899, USA;1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, P.R. China;2. ICAMS, Ruhr-Universität Bochum, Universitätsstrasse 150, 44801 Bochum, Germany;1. State key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi?an 710072, China;2. Computational Alloy Design Group, IMDEA Materials Institute, Getafe, Madrid 28906, Spain;3. Multiscale Modeling group, IMDEA Materials Institute, Getafe, Madrid 28906, Spain;4. Department of Materials Science, Polytechnic University of Madrid, E.T.S. de Ingenieros de Caminos, 28040 Madrid, Spain |
| |
| Abstract: | In the present work, we modeled the molar volumes of the bcc phases in Co-X (X = Fe, Mo and Zr), Ni-X (X = Fe, Mo and V) and Ti-X (X = Fe, Mo, Nb, Ta and V) binary systems, as well as fcc phases in Co-X (X = Au, Fe, Ge, Hf, Ir, Mo, Nb, Ni, Os, Pd, Pt, Re, Rh, Ru, Sc, Sn, V, Zn and Zr), Ni-X (X = Al, Au, Cr, Cu, Fe, Ga, Ir, Mo, Nb, Os, Pd, Pt, Rh, Ru, Sb, Sn, Tc, Ti, V and Zn) and Ti-X (X = Au, Cu, Ni and Pd) binary systems, at room temperature and atmospheric pressure by using the CALPHAD method combined with first-principles calculations. The model parameters involve molar volumes of pure constituent elements in their stable, metastable or unstable bcc and fcc structures and excess molar volumes. Specifically, the molar volumes of the pure constituent elements in their stable or metastable bcc and fcc structures were directly adopted from the previous CALPHAD assessments or experimental measurements from the literature; for their unstable bcc and fcc structures, a new method of volume extrapolation was proposed, which avoids trial-and-error fitting. Once the molar volumes of pure constituent elements were fixed, the excess term was easily assessed according to the experimental measurements from the literature combined with the first-principles calculation results. The thus assessed model parameters can well reproduce most experimental data. |
| |
| Keywords: | Molar volume bcc fcc CALPHAD First-principles calculations |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
