Publications

35. S.V. Ushakov, Q.-J. Hong, A. Pavlik III, A. van de Walle, A. Navrotsky.
Thermal expansion and enthalpies of phase transformation and fusion of Er₂O₃ and Tm₂O₃ from experiment and computation.
Chemistry of Materials, In revision

34. Q.-J. Hong, P. D. Tepesch, and A. van de Walle.
Combined experimental and computational assessment of the Li₂O-La₂O₃-ZrO₂ phase diagram.
Journal of the American Ceramic Society, Accepted

33. J. Yan, W. Xiao, R. Zeng, Q.-J. Hong, X. Li, L. Wang.
Pivotal role of Ce³⁺ polarons on promoting oxygen reduction reaction activity of Pt1/CeO₂ catalysts.
Journal of Power Sources, 603 , 234393 (2024). [DOI]

32. X. Hu, Z. Zhao, Y. Zhao, X. Wang, S. Sainio, D. Nordlund, C. Ruse, X.-D. Zhou, S. Boettcher, D. Hou, Q.-J. Hong, L. Mu.
Interfacial degradation of the NMC/Li6PS5Cl composite cathode in all-solid-state batteries.
Journal of Materials Chemistry A, 12 , 3700 (2024). [DOI]

31. B. Brugman, Y. Han, L. Leinbach, K. Leinenweber, A. van de Walle, S. Ushakov, Q.-J. Hong, and A. Navrotsky.
Computationally led high pressure synthesis and experimental thermodynamics of rocksalt yttrium monoxide.
Chemistry of Materials, 36 , 332 (2024). [DOI]

30. S. Hao, Q.-J. Hong, and M. C. Gao.
A prediction of the thermodynamic, thermophysical, and mechanical properties of CrTaO₄ from first principles.
Journal of the American Ceramic Society, 106, 7654 (2023). [DOI]

29. S. V. Ushakov, Q.-J. Hong, D. Gilbert, A. van de Walle, and A. Navrotsky.
Thorium and rare earth compounds with rocksalt structures.
Materials, 16, 1350 (2023). [DOI]

28. Q.-J. Hong, S. V. Ushakov, K. Lilova, A. Navrotsky, and S.J. McCormack.
Structure and thermodynamics of oxides/carbides/nitrides/borides at high temperature (STOHT2).
ACerS Bulletin, 102, 28 (2023). [DOI]

27. Q.-J. Hong, A. van de Walle, S. V. Ushakov, and A. Navrotsky.
Integrating computational and ex- perimental thermodynamics of refractory materials at high temperature.
CALPHAD, 79, 102500 (2022). [DOI]

26. Q.-J. Hong, S. V. Ushakov, A. van de Walle, and A. Navrotsky.
Melting temperature prediction using a graph neural network model: from ancient minerals to new materials.
Proceedings of the National Academy of Sciences, 119, e2209630119 (2022). [DOI]

25. Q.-J. Hong.
Melting temperature prediction via first principles and deep learning.
Computational Materials Science, 214, 111684 (2022). [DOI]

24. E. Y. Cramer et al.
The United States COVID-19 Forecast Hub dataset.
Scientific Data, 9, 1-15 (2022). [DOI]

23. E. Y. Cramer et al.
Evaluation of individual and ensemble probabilistic forecasts of COVID-19 mortality in the United States.
Proceedings of the National Academy of Sciences, 119, e2113561119 (2022). [DOI]

22. H. Chen, Q.-J. Hong, S. Ushakov, A. Navrotzky, and A. van de Walle.
A simple method for computing the formation energies of metal oxides.
Computational Materials Science, 198, 110692 (2021). [DOI]

21. Q.-J. Hong, J. Schroer, D. Hofmann, S. Curtarolo, M. Asta, and A. van de Walle.
Theoretical prediction of melting temperature for a Mo-Ru-Ta-W HCP multi-principal element alloy.
NPJ Computational Materials, 7, 1 (2021). [DOI]

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 La₂Zr₂O₇.
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]