21. Zhang ZG, Csányi G, Alfè D, Zhang Y, Li J, Liu J. (2022) Free Energies of Fe-O-Si Ternary Liquids at High Temperatures and Pressures: Implications for the Evolution of the Earth’s Core Composition. Geophysical Research Letters 49, e2021GL096749.
20. Zhang ZG, Liu J, Zhang YG, Li J. (2022) Coexistence simulations of silicate melts and liquid iron and the exchanges of oxygen between the Earth’s mantle and core. Chinese Journal of Geophysics, 65(11): 4249-4258.
19. Zhang ZG, Csányi G and Alfè D. (2020) Partitioning of sulfur between solid and liquid iron under Earth's core conditions: Constraints from atomistic simulations with machine learning potentials. Geochimica et Cosmochimica Acta. 291, 5-18.
18. Liu WY, Zhang YG, Yin QZ, Zhao Y and Zhang ZG. (2020) Magnesium partitioning between silicate melt and liquid iron using first-principles molecular dynamics: Implications for the early thermal history of the Earth’s core. Earth and Planetary Science Letters, 531: 115934.
17. Lou Y, Stackhouse S, Walker AM and Zhang ZG. (2020) Thermoelastic properties of MgSiO3-majorite at high temperatures and pressures: A first principles study. Physics of the Earth and Planetary Interiors 303, 106491.
16. Chen Q, Zhang ZG, Wang ZP, Li WC, Gao XY and Ni HW. (2019) In situ Raman spectroscopic study of nitrogen speciation in aqueous fluids under pressure. Chemical Geology 506: 51-57.
15. Zhang ZG, Mao Z, Liu X, Zhang Y and Brodholt J. (2018) Stability and Reactions of CaCO3 Polymorphs in the Earth's Deep Mantle. Journal of Geophysical Research: Solid Earth 123, 6491-6500.
14. Li XY, Zhang ZG, Lin JF, Ni HW, Prakapenka VB and Mao Z. (2018) New High-Pressure Phase of CaCO3 at the Topmost Lower Mantle: Implication for the Deep-Mantle Carbon Transportation. Geophysical Research Letters 45: 1355-1360.
13. Zhang ZG, Zhang C and Geng M. (2016) Equations of state for aqueous solutions under mantle conditions. Science China Earth Sciences 59, 1095-1106.
12. Zhang ZG and Liu ZR. (2015) High pressure equation of state for molten CaCO3 from first principles simulations. Chinese Journal of Geochemistry. 34(1): 13-20.
11. Zhang ZG, Stixrude L, Brodholt, J. (2013) Elastic properties of MgSiO3-perovskite under lower mantle conditions and the composition of the deep Earth. Earth and Planetary Science Letters, 379: 1-12.
10. Cui H, Zhang ZG, Zhang YG. (2013) The effect of Si and S on the stability of bcc iron with respect to tetragonal strain at the Earth's inner core conditions. Geophysical Research Letters, 40: 2958-2962.
9. Cui H, Duan ZH, Zhang ZG. (2010) Prediction of the composition and structure of the Earth's inner core from the first principle calculation. Acta Petrologica Sinica, 26(4): 1322-1328.
8. Li MY, Duan ZH, Zhang ZG, et al. (2008) The structure, dynamics and solvation mechanisms of ions in water from long time molecular dynamics simulations: a case study of CaCl2 (aq) aqueous solutions. Molecular Physics, 106 (24): 2685-2697.
7. Zhang C, Duan ZH, Zhang ZG. (2007) Molecular dynamics simulation of the CH4 and CH4-H2O systems up to 10 GPa and 2573 K. Geochimica et Cosmochimica Acta, 71 (8): 2036-2055.
6. Duan ZH, Zhang ZG. (2006) Equation of state of the H2O, CO2, and H2O-CO2 systems up to 10 GPa and 2573.15 K: Molecular dynamics simulations with ab initio potential surface. Geochimica et Cosmochimica Acta, 70 (9): 2311-2324.
5. Zhang ZG, Duan ZH. (2005) An optimized molecular potential for carbon dioxide. Journal of Chemical Physics, 122 (21): 214507.
4. Zhang ZG, Duan ZH. (2005) Prediction of the PVT properties of water over wide range of temperatures and pressures from molecular dynamics simulation. Physics of the Earth and Planetary Interiors, 149 (3-4): 335-354.
3. Zhang ZG, Duan ZH. (2004) Lithium chloride ionic association in dilute aqueous solution: a constrained molecular dynamics study. Chemical Physics, 297 (1-3): 221-233.
2. Duan ZH, Zhang ZG. (2003) Solvation properties of Li+ and Cl- in water: molecular dynamics simulation with a non-rigid model. Molecular Physics, 101 (10): 1501-1510.
1. Zhang ZG, Duan ZH. (2002) Phase equilibria of the system methane-ethane from temperature scaling Gibbs Ensemble Monte Carlo simulation. Geochimica et Cosmochimica Acta, 66 (19): 3431-3439.