Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd_{1–x}Zn_{x}S Solid SolutionJC Wu, J Zheng, CL Zacherl, P Wu, ZK Liu, R Xu The Journal of Physical Chemistry C 115 (40), 19741-19748, 2011 | 75 | 2011 |

Effects of alloying element and temperature on the stacking fault energies of dilute Ni-base superalloys SL Shang, CL Zacherl, HZ Fang, Y Wang, Y Du, ZK Liu Journal of Physics: Condensed Matter 24 (50), 505403, 2012 | 60 | 2012 |

Structural, vibrational, and thermodynamic properties of ordered and disordered NiPt alloys from first-principles calculations SL Shang, Y Wang, DE Kim, CL Zacherl, Y Du, ZK Liu Physical Review B 83 (14), 144204, 2011 | 43 | 2011 |

Effects of alloying elements and temperature on the elastic properties of dilute Ni-base superalloys from first-principles calculations SL Shang, DE Kim, CL Zacherl, Y Wang, Y Du, ZK Liu Journal of Applied Physics 112 (5), 053515, 2012 | 39 | 2012 |

First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3 Y Wang, H Fang, CL Zacherl, Z Mei, S Shang, LQ Chen, PD Jablonski, ... Surface Science 606 (17-18), 1422-1425, 2012 | 31 | 2012 |

A first-principles study of self-diffusion coefficients of fcc Ni CZ Hargather, SL Shang, ZK Liu, Y Du Computational Materials Science 86, 17-23, 2014 | 25 | 2014 |

Phonon dispersions in random alloys: a method based on special quasi-random structure force constants Y Wang, CL Zacherl, S Shang, LQ Chen, ZK Liu Journal of Physics: Condensed Matter 23 (48), 485403, 2011 | 23 | 2011 |

A computational investigation of the effect of alloying elements on the thermodynamic and diffusion properties of fcc nickel alloys, with application to the creep rate of … CL Zacherl The Pennsylvania State University, 2012 | 17* | 2012 |

First-principles aided thermodynamic modeling of the Nb–Re system XL Liu, CZ Hargather, ZK Liu Calphad 41, 119-127, 2013 | 16 | 2013 |

First-principles calculations and thermodynamic re-modeling of the Hf–W system AC Lieser, CL Zacherl, A Saengdeejing, ZK Liu, LJ Kecskes Calphad 38, 92-99, 2012 | 15 | 2012 |

First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system C Zacherl, J Saal, Y Wang, ZK Liu Intermetallics 18 (12), 2412-2418, 2010 | 14 | 2010 |

Phase stability and thermodynamic modeling of the Re–Ti system supplemented by first-principles calculations CL Zacherl, SL Shang, A Saengdeejing, ZK Liu Calphad 38, 71-80, 2012 | 13 | 2012 |

Effects of alloying elements on elastic, stacking fault, and diffusion properties of FCC Ni from first-principles: implications for tailoring the creep rate of Ni-base superalloys CL Zacherl, SL Shang, DE Kim, Y Wang, ZK Liu Superalloys 2012, 455-461, 2012 | 10 | 2012 |

A comprehensive first-principles study of solute elements in dilute Ni alloys: Diffusion coefficients and their implications to tailor creep rate CZ Hargather, SL Shang, ZK Liu Acta Materialia 157, 126-141, 2018 | 6 | 2018 |

Re-design of an Inter-Disciplinary First-Year Introduction to Engineering Course Focusing on Active Learning and Technology in the Classroom CZ Hargather 6th Annual First Year Engineering Experience Conference, 2014 | 2 | 2014 |

First-Principles Calculations of Stacking Fault Energies in Quinary High-Entropy Alloy Systems AM Scheer, JD Strother, CZ Hargather TMS Annual Meeting & Exhibition, 661-667, 2018 | 1 | 2018 |

Analysis of Feature Development during Iterative Design in First Year Engineering Course J Swenson, E Danahy, J Gaines, B Joseph, G Aden-Buie, EM Helber, ... 6th First Year Engineering Experience (FYEE) Conference, 7-8, 2014 | 1 | 2014 |

Data set for diffusion coefficients and relative creep rate ratios of 26 dilute Ni-X alloy systems from first-principles calculations CZ Hargather, SL Shang, ZK Liu Data in brief 20, 1537-1551, 2018 | | 2018 |

Electronic Structures and Materials Properties Calculations of Ni and Ni-Based Superalloys CZ Hargather, SL Shang, ZK Liu Integrated Computational Materials Engineering (ICME) for Metals: Concepts …, 2018 | | 2018 |

Phonon dispersions in random alloys: a method based on special quasi-random structure force constants W Yi, CL Zacherl, S Shunli, C Longqing, L Zikui | | 2011 |