التفاصيل البيبلوغرافية
| العنوان: |
Simulation studies of the stability and growth kinetics of Pt-Sn phases using a machine learning interatomic potential. |
| المؤلفون: |
Shi, Guo-Yong1 (AUTHOR), Sun, Huai-Jun2 (AUTHOR), Wang, Song-You3,4 (AUTHOR), Jiang, Hong1 (AUTHOR), Zhang, Chao1 (AUTHOR) phyczhang@ytu.edu.cn, Zhang, Feng5 (AUTHOR), Ho, Kai-Ming5 (AUTHOR), Wang, Cai-Zhuang5 (AUTHOR) |
| المصدر: |
Computational Materials Science. Oct2023, Vol. 229, pN.PAG-N.PAG. 1p. |
| مصطلحات موضوعية: |
*MACHINE learning, *DENSITY functional theory, *SOLID-liquid interfaces, *EQUATIONS of state, *MOLECULAR dynamics, *VIBRATIONAL spectra |
| مستخلص: |
[Display omitted] The thermodynamic stability and growth kinetics of Pt-Sn phases are investigated by atomistic simulations utilizing a neural-network machine learning (NN-ML) interatomic potential. The physical properties of Pt-Sn crystalline phases described by the NN-ML interatomic potential, such as equation of states, formation energy convex hull, and phonon vibrational spectrum, are in in accord well with first-principles calculations and experimental data. The calculations of temperature dependent Gibbs free energies of the crystalline Pt-Sn phases by the NN-ML potential are in the efficiency of empirical interatomic potentials and accuracy of density functional theory (DFT). The developed NN-ML potential is also used to investigate the structures and dynamics of liquid phases of Pt-Sn alloys by molecular dynamics (MD) simulations. The crystallization of PtSn and Pt 3 Sn phases from the solid–liquid interface are also studied by MD simulations using the NN-ML potential. The results obtained from our studies provide useful insight into thermodynamics stability and growth kinetics of Pt-Sn binary phases. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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