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Yi Wang

Pennsylvania State University - Department of Materials Science and Engineering

SCHOLARLY PAPERS

9

DOWNLOADS

623

TOTAL CITATIONS

11

Scholarly Papers (9)

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1.

Thermodynamic Modeling with Uncertainty Quantification Using the Modified Quasichemical Model in Quadruplet Approximation: Implementation into PyCalphad and ESPEI

Number of pages: 26 Posted: 16 Jun 2022
Jorge Paz Soldan Palma, Rushi Gong, Brandon J. Bocklund, Richard Otis, Max Poschmann, Markus Piro, Tatiana G. Levitskaia, Shenyang Hu, Nathan D. Smith, Yi Wang, Hojong Kim, Zi-Kui Liu and Shun-Li Shang
Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University - Department of Materials Science and Engineering, Lawrence Livermore National Laboratory, Proteus Space, Inc., Ontario Tech University, Ontario Tech University, Government of the United States of America - Pacific Northwest National Laboratory, Government of the United States of America - Pacific Northwest National Laboratory, Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University - Department of Materials Science and Engineering and Pennsylvania State University - Department of Materials Science and Engineering
Downloads 102 (679,608)

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Thermodynamic modeling, Uncertainty quantification, Modified quasichemical model in quadruplet approximation, Open-source software, Extensible markup language, PyCalphad and ESPEI

2.

First-Principles Calculations of Domain Wall Energies of Prototypical Ferroelectric Perovskites

Number of pages: 24 Posted: 09 May 2022
Xueyou Zhang, Bo Wang, Yanzhou Ji, Fei Xue, Yi Wang, Long-Qing Chen and Ce-Wen Nan
Tsinghua University - State Key Laboratory of New Ceramics and Fine Processing, Pennsylvania State University - Department of Materials Science and Engineering and Materials Research Institute, Pennsylvania State University - Materials Science Institute, affiliation not provided to SSRN, Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University - Department of Materials Science and Engineering and Tsinghua University - State Key Laboratory of New Ceramics and Fine Processing
Downloads 100 (689,572)
Citation 2

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ferroelectric domain walls, high crystallographic index, perovskite, first-principles calculations

3.

First-Principles Calculations of γ-Al 2O 3/Al Interfaces

Number of pages: 44 Posted: 23 Apr 2022
Xueyou Zhang, Yanzhou Ji, Long-Qing Chen and Yi Wang
Tsinghua University - State Key Laboratory of New Ceramics and Fine Processing, Pennsylvania State University - Materials Science Institute, Pennsylvania State University - Department of Materials Science and Engineering and Pennsylvania State University - Department of Materials Science and Engineering
Downloads 99 (694,528)
Citation 2

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Interfacial energy, first-principles calculations, γ-Al2O3, work of separation, work of adhesion

4.

Quantifying the Degree of Disorder and Associated Phenomena in Materials Through Zentropy: Illustrated with Invar Fe 3Pt

Number of pages: 12 Posted: 09 Sep 2022
Shun-Li Shang, Yi Wang and Zi-Kui Liu
Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University - Department of Materials Science and Engineering and Pennsylvania State University - Department of Materials Science and Engineering
Downloads 81 (796,622)

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Degree of disorder, Entropy, Density Functional Theory, Fe3Pt, Curie temperature

5.

Mechanical Properties of Pure Elements from First-Principles to Data-Driven Insights

Number of pages: 33 Posted: 29 May 2024
Shun-Li Shang, Michael.C Gao, Yi Wang, Jingjing Li, Allison Beese and Zi-Kui Liu
Pennsylvania State University - Department of Materials Science and Engineering, National Energy Technology Laboratory, Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University - Department of Industrial and Manufacturing Engineering, Pennsylvania State University and Pennsylvania State University - Department of Materials Science and Engineering
Downloads 64 (924,743)
Citation 1

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Mechanical properties of pure elementsCorrelation analysisDensity functional theoryPure alias shear deformationPure tensile deformation

6.

Ab Initio Studies on Structural and Thermodynamic Properties of Magnetic Fe

Number of pages: 33 Posted: 25 Oct 2022
Songge Yang, Yi Wang, Zi-Kui Liu and Yu Zhong
Worcester Polytechnic Institute (WPI) - Department of Material Science and Engineering, Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University - Department of Materials Science and Engineering and Worcester Polytechnic Institute (WPI) - Department of Material Science and Engineering
Downloads 63 (933,592)

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ab initio, Thermodynamic properties, Fe, magnetic, Zentropy

7.

Thermodynamic Re-modeling of the Yb-Sb System Aided by First-Principles Calculations

Number of pages: 44 Posted: 11 Nov 2022
Jorge Paz Soldan Palma, XiaoYu Chong, Yi Wang, Shun-Li Shang and Zi-Kui Liu
Pennsylvania State University - Department of Materials Science and Engineering, Kunming University of Science and Technology, Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University - Department of Materials Science and Engineering and Pennsylvania State University - Department of Materials Science and Engineering
Downloads 41 (1,170,409)

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Yb-Sb system, CALPHAD, Phonon, First-principles calculations, Thermoelectrics

8.

Investigation of Ideal Shear Strength of Dilute Binary and Ternary Ni-Based Alloys Using First-Principles Calculations, Calphad Modeling and Correlation Analysis

Number of pages: 50 Posted: 05 Nov 2024
Shuang Lin, Shun-Li Shang, John D. Shimanek, Yi Wang, Allison Beese and Zi-Kui Liu
Pennsylvania State University, Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University, Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University and Pennsylvania State University - Department of Materials Science and Engineering
Downloads 40 (1,183,237)
Citation 1

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Ideal shear strength, First-principles calculations, CALPHAD, Correlational analysis

9.

Revisiting Thermodynamics in (Lif, Naf, Kf, Crf2)-Crf3 by First-Principles Calculations and Calphad Modeling

Number of pages: 49 Posted: 19 Mar 2024
Rushi Gong, Shun-Li Shang, Yi Wang, Jorge Paz Soldan Palma, Hojong Kim and Zi-Kui Liu
Pennsylvania State University, Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University - Department of Materials Science and Engineering, Pennsylvania State University - Department of Materials Science and Engineering and Pennsylvania State University - Department of Materials Science and Engineering
Downloads 33 (1,277,121)
Citation 5

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FLiNaK, Molten Salts, First-principles calculations, Phonon, AIMD, CALPHAD modeling