Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field von Zou, Chenyu, Shin, Yun Kyung, van Duin, Adri C.T., Fang, Huazhi, Liu, Zi-Kui

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First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3 von Wang, Yi, Fang, Huazhi, Zacherl, Chelsey L., Mei, Zhigang, Shang, Shunli, Chen, Long-Qing, Jablonski, Paul D., Liu, Zi-Kui

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Effects of Mn addition on the magnetic property and corrosion resistance of bulk amorphous steels von Fang, Huazhi, Hui, Xidong, Chen, Guoliang

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Tailoring critical Al concentration to form external Al 2 O 3 scale on Ni–Al alloys by computational approach von Ross, Austin, Shang, Shun‐Li, Fang, Huazhi, Lindwall, Greta, Liu, Xuan L., Zhao, Wei, Gleeson, Brian, Gao, Michael C., Liu, Zi‐Kui

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Amorphous LiLaTiO3 as Solid Electrolyte Material von Zheng, Zhangfeng, Fang, Huazhi, Yang, Fan, Liu, Zi-Kui, Wang, Yan

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First-principles calculations of lattice dynamics and thermal properties of polar solids von Wang, Yi, Shang, Shun-Li, Fang, Huazhi, Liu, Zi-Kui, Chen, Long-Qing

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Tailoring critical Al concentration to form external Al2O3 scale on Ni–Al alloys by computational approach von Ross, Austin, Shang, Shun‐Li, Fang, Huazhi, Lindwall, Greta, Liu, Xuan L., Zhao, Wei, Gleeson, Brian, Gao, Michael C., Liu, Zi‐Kui

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Insight into structural, elastic, phonon, and thermodynamic properties of α-sulfur and energy-related sulfides: a comprehensive first-principles study von Shang, ShunLi, Wang, Yi, Guan, Pinwen, Wang, William Y, Fang, Huazhi, Anderson, Tim, Liu, Zi-Kui

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Atomic structures of Zr-based metallic glasses von Hui, XiDong, Liu, XiongJun, Gao, Rui, Hou, HuaiYu, Fang, HuaZhi, Liu, ZiKui, Chen, GuoLiang

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Crystal Phase Distribution and Ferroelectricity in Ultrathin HfO2–ZrO2 Bilayers von McBriarty, Martin E., Narasimhan, Vijay K., Weeks, Stephen L., Pal, Ashish, Fang, Huazhi, Petach, Trevor A., Mehta, Apurva, Davis, Ryan C., Barabash, Sergey V., Littau, Karl A.

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Crystal Phase Distribution and Ferroelectricity in Ultrathin HfO 2 –ZrO 2 Bilayers von McBriarty, Martin E., Narasimhan, Vijay K., Weeks, Stephen L., Pal, Ashish, Fang, Huazhi, Petach, Trevor A., Mehta, Apurva, Davis, Ryan C., Barabash, Sergey V., Littau, Karl A.

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Crystal Phase Distribution and Ferroelectricity in Ultrathin HfO 2 –ZrO 2 Bilayers von McBriarty, Martin E., Narasimhan, Vijay K., Weeks, Stephen L., Pal, Ashish, Fang, Huazhi, Petach, Trevor A., Mehta, Apurva, Davis, Ryan C., Barabash, Sergey V., Littau, Karl A.

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Crystal Phase Distribution and Ferroelectricity in Ultrathin HfO2–ZrO2 Bilayers von McBriarty, Martin E., Narasimhan, Vijay K., Weeks, Stephen L., Pal, Ashish, Fang, Huazhi, Petach, Trevor A., Mehta, Apurva, Davis, Ryan C., Barabash, Sergey V., Littau, Karl A.

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Crystal Phase Distribution and Ferroelectricity in Ultrathin HfO 2 –ZrO 2 Bilayers von McBriarty, Martin E., Narasimhan, Vijay K., Weeks, Stephen L., Pal, Ashish, Fang, Huazhi, Petach, Trevor A., Mehta, Apurva, Davis, Ryan C., Barabash, Sergey V., Littau, Karl A.

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Low energy structures of lithium-ion battery materials Li(MnxNixCo1−2x)O2 revealed by first-principles calculations von Shang, ShunLi, Wang, Yi, Wang, William Y., Fang, Huazhi, Liu, Zi-Kui

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Insight into structural, elastic, phonon, and thermodynamic properties of α-sulfur and energy-related sulfides: a comprehensive first-principles studyElectronic supplementary infor... von Shang, ShunLi, Wang, Yi, Guan, Pinwen, Wang, William Y, Fang, Huazhi, Anderson, Tim, Liu, Zi-Kui

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Amorphous LiLaTiO 3 as Solid Electrolyte Material von Zheng, Zhangfeng, Fang, Huazhi, Yang, Fan, Liu, Zi-Kui, Wang, Yan

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Thermodynamic modeling of the aluminum–iron–oxygen system von Lindwall, Greta, Liu, Xuan L., Ross, Austin, Fang, Huazhi, Zhou, Bi-Cheng, Liu, Zi-Kui

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Nature of ferroelectric-paraelectric phase transition and origin of negative thermal expansion in PbTi O 3 von Fang, Huazhi, Wang, Yi, Shang, Shunli, Liu, Zi-Kui

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Nature of ferroelectric-paraelectric phase transition and origin of negative thermal expansion in PbTi O sub(3) von Fang, Huazhi, Wang, Yi, Shang, Shunli, Liu, Zi-Kui

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