Qi-Jun Hong

Publications

20. Q.-J. Hong and A. van de Walle
Reentrant melting of sodium, magnesium, and aluminum: General trend.
Physical Review B Rapid Communications, 100, 140102 (2019). [DOI]

19. S. V. Ushakov, A. Navrotsky, Q.-J. Hong, and A. van de Walle
Carbides and Nitrides of Zirconium and Hafnium.
Materials, 12, 2728 (2019). [DOI]

18. M. Fyhrie, Q.-J. Hong, D. Kapush, S. V. Ushakov, H. Liu, A. van de Walle, and A. Navrotsky
Energetics of melting of Yb2O3 and Lu2O3 from drop and catch calorimetry and first principles computations.
The Journal of Chemical Thermodynamics, 132, 405-410 (2019). [DOI]

17. A. van de Walle and Q.-J. Hong
Assessing Phase Diagram Accuracy.
Journal of Phase Equilibria and Diffusion, 40, 170-175 (2019). [DOI]

16. Q.-J. Hong, S. V. Ushakov, D. Kapush, C. J. Benmore, R. J. K. Weber, A. van de Walle, and A. Navrotsky
Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO2 and HfO2.
Scientific Reports, 8, 14962 (2018). [DOI]

15. A. van de Walle, R. Sun, Q.-J. Hong, and S. Kadkhodaei
Software tools for high-throughput CALPHAD from first-principles data.
Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 58, 70 (2017). [DOI]

14. A. van de Walle, S. Kadkhodaei, R. Sun, and Q.-J. Hong
Epicycle method for elasticity limit calculations.
Physical Review B, 95, 144113 (2017). [DOI]

13. Q.-J. Hong and A. van de Walle
A tetrahedron tiling method for crystal structure prediction.
Physical Review Materials Rapid Communications, 1, 020801 (2017). [DOI]

12. S. Kadkhodaei, Q.-J. Hong, and A. van de Walle
Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium.
Physical Review B, 95, 064101 (2017). [DOI]

11. D. Kapush, S. V. Ushakov, A. Navrotsky, Q.-J. Hong, H. Liu, and A. van de Walle
A combined experimental and theoretical study of enthalpy of phase transition and fusion of yttria above 2000 °C using “drop-n-catch” calorimetry and first-principles calculation.
Acta Materialia, 124, 204-209 (2017). [DOI]

10. Q.-J. Hong and A. van de Walle
A User Guide for SLUSCHI (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces).
Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 52, 88-97 (2016). [DOI]

9. L. Miljacic, S. Demers, Q.-J. Hong, and A. van de Walle
Equation of state of solid, liquid and gaseous tantalum from first principles.
Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 51, 133-143 (2015). [DOI (open access)].

8. Q.-J. Hong and A. van de Walle
Prediction of the material with highest known melting point from ab initio molecular dynamics calculations.
Physical Review B Rapid Communications, 92, 020104(R) (2015). [DOI]
Selected as an Editors’ Suggestion. Featured in Kaleidoscope. Featured in The Washington Post, the Daily Mail and Brown News.

7. A. van de Walle, Q.-J. Hong, S. Kadkhodaei, and R. Sun
The free energy of mechanically unstable phases.
Nature Communications, 6, 7559 (2015). [DOI]

6. Q.-J. Hong, S. V. Ushakov, A. Navrotsky, and A. van de Walle
Combined computational and experimental investigation of the refractory properties of La
2Zr2O7.
Acta Materialia 84, 275-282 (2015). [DOI]

5. A. van de Walle, Q.-J. Hong, L. Miljacic, B. G. Chirranjeevi, S. Demers, G. Pomrehn, A. Kowalski, and P. Tiwary
Ab initio calculation of anisotropic interfacial excess free energies.
Physical Review B 89 (18), 184101 (2014). [DOI]

4. Q.-J. Hong and A. van de Walle
Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures.
Journal of Chemical Physics 139 (9), 094114 (2013). [DOI]

3. Q.-J. Hong and A. van de Walle
Direct first-principles chemical potential calculations of liquids.
Journal of Chemical Physics 137 (9), 094114 (2012). [DOI]

2. Q.-J. Hong and Z.-P. Liu
Mechanism of CO2 hydrogenation over Cu/ZrO2 (212) interface from first-principles kinetics Monte Carlo simulations.
Surface Science 604 (21), 1869-1876 (2010). [DOI]

1. Q.-L. Tang, Q.-J. Hong, and Z.-P. Liu
CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo.
Journal of Catalysis 263 (1), 114-122 (2009). [DOI]

Leave a Comment

0 responses so far ↓

  • There are no comments yet...Kick things off by filling out the form below.

Leave a Comment