Shun Li Shang
Pennsylvania State University
335 Papers
1K Citations
Shun Li Shang is an academic researcher from Pennsylvania State University. The author has contributed to research in topics: CALPHAD & Density functional theory. The author has an hindex of 48, co-authored 282 publications. Previous affiliations of Shun Li Shang include United States Department of Energy & Delft University of Technology.
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Papers
On the scaling factor in Debye–Grüneisen model: A case study of the Mg–Zn binary system
TL;DR: In this paper, the utility of the Debye-Gruneisen model with respect to a finite-temperature fitting parameter known as the scaling factor was investigated using bcc, fcc, hcp systems and the Mg-Zn binary system.
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First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques
H.Z. Fang,Shun Li Shang,Yuanxi Wang,Zi Kui Liu,Dominic R. Alfonso,D. E. Alman,Yun Kyung Shin,Chenyu Zou,A. C. T. van Duin,Yinkai Lei,Guofeng Wang +10 more
TL;DR: In this paper, the prediction of oxygen diffusivities in fcc nickel from first-principles calculations and large-scale atomic simulations has been investigated, and it is shown that vacancies in the Ni-lattice significantly impact the migration barrier of oxygen in nickel.
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•Journal Article
Thermodynamic optimization of the Cr-Ti system
TL;DR: In this paper, a thermodynamic description of the Cr-Ti system is obtained by the optimization of the available thermodynamic and phase diagram data using the Redlich-Kister polynomial.
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Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations
Yongjie Hu,Shun Li Shang,Yi Wang,Kristopher A. Darling,Brady G. Butler,Laszlo J. Kecskes,Zi Kui Liu +6 more
TL;DR: In this paper, the influence of various transition metal alloying elements (X's) on the elastic properties of W-based alloys has been studied via first-principles calculations on the basis of density functional theory.
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Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations
William Yi Wang,William Yi Wang,H.Z. Fang,Shun Li Shang,H. Zhang,Y.G. Wang,Xidong Hui,Suveen N. Mathaudhu,Zi Kui Liu +8 more
TL;DR: In this paper, the atomic structure and diffusivity in liquid Al80Ni20 are studied by ab initio molecular dynamics simulations and the predicted self-diffusion coefficients of Al and Ni via the mean square displacements are very close to each other and agree well with the quasielastic neutron scattering measurements in the literature.
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