代表性文章或专著
1. Y. Sun, H. Song, F. Zhang, L. Yang, Z. Ye, M.I. Mendelev, C.Z. Wang, K.M. Ho, "Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach", Phys. Rev. Lett. 120, 085703 (2018)
2. Y. Sun, S.-X. Peng, Q. Yang, F. Zhang, M.-H. Yang, C.Z. Wang, K.M. Ho, H.-B. Yu, "Predicting Complex Relaxation Processes in Metallic Glass", Phys. Rev. Lett. 123, 105701 (2019)
3. Y. Sun, F. Zhang, Mikhail I. Mendelev, R.M. Wentzcovitch, K.-M. Ho, "Two-step nucleation of the Earth's inner core", PNAS 119, e2113059119 (2022)
4. Z. Zhang, Y. Sun (共同通讯), R. M. Wentzcovitch, "PBE-GGA predicts the B8-B2 phase boundary of FeO at Earth's core conditions", PNAS 120, e2304726120 (2023)
5. J. Liu, Y. Sun (共同一作), C. Lv, F. Zhang, S. Fu, V. B. Prakapenka, C.-Z. Wang, K.-M. Ho, J.-F. Lin, R. M. Wentzcovitch, "Iron-rich Fe-O compounds at Earth's core pressures”, The Innovation, 4, 100354 (2023)
6. Y. Sun, M. I. Mendelev, F. Zhang, X. Liu, B. Da, C.-Z. Wang, R. M. Wentzcovitch, K.-M. Ho, "Ab initio melting temperatures of bcc and hcp iron under the Earth's inner core condition", Geophys. Res. Lett. 50, e2022GL102447 (2023)
7. Y. Sun, M. I. Mendelev, F. Zhang, X. Liu, B. Da, C.-Z. Wang, R. M. Wentzcovitch, K.-M. Ho, "Unveiling the effect of Ni on the formation and structure of Earth's inner core", PNAS 121, e2316477121 (2024)
8. Y. Sun, Z. Zhang, A. Porter, K. Kovnir, K.-M. Ho, V. Antropov, "Prediction of Van Hove singularity systems in ternary borides", npj Comput. Mater. 9, 204 (2023)
9. Z. Zhang, A. P. Porter, Y. Sun (共同通讯), K. D. Belashchenko, G. Viswanathan, A. Sarkar, E. H. Gamage, K. Kovnir, K.-M. Ho, V. Antropov, "Unveiling a Family of Dimerized Quantum Magnets, Conventional Antiferromagnets, and Nonmagnets in Ternary Metal Borides", J. Am. Chem. Soc. 146, 16878 (2024)
10. Z. Zhang, S. Chen, F. Zheng, V. Antropov, Y. Sun (通讯), K.M. Ho, “Accelerated Exploration of Empty Material Compositional Space: Mg–Fe–B Ternary Metal Borides”, J. Am. Chem. Soc. in press (2024)
