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Qi-Jun Hong
Researcher at Brown University
Publications - 26
Citations - 1016
Qi-Jun Hong is an academic researcher from Brown University. The author has contributed to research in topics: Melting point & Ab initio. The author has an hindex of 13, co-authored 26 publications receiving 667 citations. Previous affiliations of Qi-Jun Hong include Arizona State University & California Institute of Technology.
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Combined computational and experimental investigation of the refractory properties of La2Zr2O7
TL;DR: In this paper, the authors demonstrate how key material properties that provide guidance in the design of refractory materials can be accurately determined via ab initio thermodynamic calculations in conjunction with experimental techniques based on synchrotron X-ray diffraction and thermal analysis under laser-heated aerodynamic levitation.
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Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO2 and HfO2
Qi-Jun Hong,Sergey V. Ushakov,D. Kapush,Chris J. Benmore,Richard Weber,Axel van de Walle,Alexandra Navrotsky +6 more
TL;DR: Computed oxygen diffusion coefficients indicate that above 2400 °C pure ZrO2 is an excellent oxygen conductor, perhaps even better than YSZ.
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Equation of state of solid, liquid and gaseous tantalum from first principles
Ljubomir Miljacic,Ljubomir Miljacic,Steven B. Demers,Qi-Jun Hong,Qi-Jun Hong,Axel van de Walle +5 more
TL;DR: In this article, the phase diagram and the equation of state of Ta in a wide range of volumes and temperatures, with volumes from 9 to 180 A^3/atom, temperature as high as 20 000 K, and pressure up to 7 Mbar.
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A user guide for SLUSCHI: Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces
Qi-Jun Hong,Axel van de Walle +1 more
TL;DR: The SLUSCHI code (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) drastically simplifies this procedure into an automated package, by implementing the recently-developed small-size coexistence method and putting together a series of steps that lead to final melting point evaluation.
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Direct first-principles chemical potential calculations of liquids.
Qi-Jun Hong,Axel van de Walle +1 more
TL;DR: A scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system is proposed.