Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI |
| |
| Affiliation: | 1. Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA, 16802, USA;2. Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA;3. Department of Mechanical Engineering, Pennsylvania State University, University Park, PA, 16802, USA;1. International Institute for Innovation, Jiangxi University of Science and Technology, Nanchang, 330013, China;2. Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou, 341000, China;3. Sustainable Minerals Institute, University of Queensland, Brisbane, 4072, Australia;1. School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan, Anhui, 232001, PR China;2. Anhui International Joint Research Center for Nano Carbon-based Materials and Environmental Health, Anhui University of Science and Technology, Huainan, Anhui, 232001, PR China;3. Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-Sen University, Zhuhai 519082, PR China;4. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan, 410083, PR China;1. College of Materials Science and Engineering, Nanjing Tech University, Nanjing, 211816, China;2. School of Physical Science and Technology, Guangxi University, Nanning, 530004, China;3. Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin, 541004, China |
| |
| Abstract: | The Nb–Ni system is remodeled with uncertainty quantification (UQ) using software tools of PyCalphad and ESPEI (the Extensible, Self-optimizing Phase Equilibria Infrastructure) with the presently implemented capability of modeling site fraction based on Wyckoff positions. The five- and three-sublattice models are used to model the topologically close pack (TCP) μ-Nb7Ni6 and δ-NbNi3 phases according to their Wyckoff positions. The inputs for CALPHAD-based thermodynamic modeling include the thermochemical data as a function of temperature predicted by first-principles and phonon calculations based on density functional theory (DFT), ab initio molecular dynamics (AIMD) simulations, together with phase equilibrium and site fraction data in the literature. In addition to phase diagram and thermodynamic properties, the CALPHAD-based predictions of site fractions of Nb in μ-Nb7Ni6 agree well with experimental data. Furthermore, the UQ estimation using the Markov Chain Monte Carlo (MCMC) method as implemented in ESPEI is applied to study the uncertainty of site fraction in μ-Nb7Ni6 and enthalpy of mixing (ΔHmix) in liquid. |
| |
| Keywords: | CALPHAD modeling Nb–Ni PyCalphad and ESPEI First-principles and phonon calculations AIMD simulations Site fraction TCP phases Uncertainty quantification |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
