Search Results - "Gong, Rushi"

Atomic control of active-site ensembles in ordered alloys to enhance hydrogenation selectivity by Dasgupta, Anish, He, Haoran, Gong, Rushi, Shang, Shun-Li, Zimmerer, Eric K., Meyer, Randall J., Liu, Zi-Kui, Janik, Michael J., Rioux, Robert M.

“…Intermetallic compounds offer unique opportunities for atom-by-atom manipulation of catalytic ensembles through precise stoichiometric control. The (Pd, M, Zn)…”
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Revisiting first-principles thermodynamics by quasiharmonic approach: Application to study thermal expansion of additively-manufactured Inconel 625 by Shang, Shun-Li, Gong, Rushi, Gao, Michael C., Pagan, Darren C., Liu, Zi-Kui

“…An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional…”
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Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI by Sun, Hui, Shang, Shun-Li, Gong, Rushi, Bocklund, Brandon J., Beese, Allison M., Liu, Zi-Kui

“…Here, the Nb–Ni system is remodeled with uncertainty quantification (UQ) using software tools of PyCalphad and ESPEI (the Extensible, Self-optimizing Phase…”
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Thermodynamic modeling of the Pd–Zn system with uncertainty quantification and its implication to tailor catalysts by Gong, Rushi, Shang, Shun-Li, Sun, Hui, Janik, Michael J., Liu, Zi-Kui

“…Pd–Zn intermetallic catalysts show encouraging combinations of activity and selectivity on well-defined active site ensembles. Thermodynamic description of the…”
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Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI by Sun, Hui, Shang, Shun-Li, Gong, Rushi, Bocklund, Brandon J., Beese, Allison M., Liu, Zi-Kui

“…The Nb–Ni system is remodeled with uncertainty quantification (UQ) using software tools of PyCalphad and ESPEI (the Extensible, Self-optimizing Phase…”
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Revisiting thermodynamics in (LiF, NaF, KF, CrF2)–CrF3 by first-principles calculations and CALPHAD modeling by Gong, Rushi, Shang, Shun-Li, Wang, Yi, Paz Soldan Palma, Jorge, Kim, Hojong, Liu, Zi-Kui

“…The thermodynamic description of the (LiF, NaF, KF, CrF2)–CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK…”
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Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI by Paz Soldan Palma, Jorge, Gong, Rushi, Bocklund, Brandon J., Otis, Richard, Poschmann, Max, Piro, Markus, Shahbazi, Shayan, Levitskaia, Tatiana G., Hu, Shenyang, Smith, Nathan D., Wang, Yi, Kim, Hojong, Liu, Zi-Kui, Shang, Shun-Li

“…The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions,…”
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Thermodynamic modeling of the LiCl-KCl-LaCl$_3$ system with Bayesian model selection and uncertainty quantification by Gong, Rushi, Shang, Shun-Li, Goncharov, Vitaliy G, Guo, Xiaofeng, Liu, Zi-Kui

“…Chloride molten salts are increasingly recognized for their applications in pyroprocessing techniques for the separation of lanthanides. Understanding the…”
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Revisiting first-principles thermodynamics by quasiharmonic approach: Application to study thermal expansion of additively-manufactured Inconel 625 by Shang, Shun-Li, Gong, Rushi, Gao, Michael C, Pagan, Darren C, Liu, Zi-Kui

“…An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional…”
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Revisiting thermodynamics in (LiF, NaF, KF, CrF2)-CrF3 by first-principles calculations and CALPHAD modeling by Gong, Rushi, Shang, Shun-Li, Wang, Yi, Palma, Jorge Paz Soldan, Kim, Hojong, Liu, Zi-Kui

“…The thermodynamic description of the (LiF, NaF, KF, CrF2)-CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK…”
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Thermodynamic modeling with uncertainty quantification in the Nb-Ni system using the upgraded PyCalphad and ESPEI by Sun, Hui, Shang, Shun-Li, Gong, Rushi, Bocklund, Brandon J, Beese, Allison M, Liu, Zi-Kui

“…The Nb-Ni system has been remodeled with uncertainty quantification (UQ) by using the presently upgraded software tools of PyCalphad and ESPEI that contain the…”
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Thermodynamic modeling of the Pd-Zn system with uncertainty quantification and its implication to tailor catalysts by Gong, Rushi, Shang, Shun-Li, Sun, Hui, Janik, Michael J, Liu, Zi-Kui

“…Calphad 2022 Pd-Zn intermetallic catalysts show encouraging combinations of activity and selectivity on well-defined active site ensembles. Thermodynamic…”
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Molecular interaction volume model of mixing enthalpy for molten salt system: An integrated calorimetry-model case study of LaCl$_3$-(LiCl-KCl) by Goncharov, Vitaliy G, Smith, William, Li, Jiahong, Eakin, Jeffrey A, Reinhart, Erik D, Boncella, James, Gibson, Luke D, Bryantsev, Vyacheslav S, Gong, Rushi, Shang, Shun-Li, Liu, Zi-Kui, Xu, Hongwu, Clark, Aurora, Guo, Xiaofeng

“…Calorimetric determination of enthalpies of mixing ($\Delta$H$_{\rm mix}$) of multicomponent molten salts often employs empirical models that lack parameters…”
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Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI by Palma, Jorge Paz Soldan, Gong, Rushi, Bocklund, Brandon J, Otis, Richard, Poschmann, Max, Piro, Markus, Wang, Yi, Levitskaia, Tatiana G, Hu, Shenyang, Kim, Hojong, Liu, Zi-Kui, Shang, Shun-Li

“…The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions,…”
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Anisotropic Bi2O2Se(Te) Monolayer: Realizing Ultra-High Carrier Mobility and Giant Electric Polarization in Two-Dimension by Xiao, Jiewen, Wang, Yuxin, Feng, Xiang, Legut, Dominik, Wang, Tianshuai, Fan, Yanchen, Su, Tonghui, Gong, Rushi, Zhang, Ruifeng, Zhang, Qianfan

“…Here, we have identified the monolayer phase of Bi2O2Se as a promising two-dimensional semiconductor with ultra-high carrier mobility and giant electric…”
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