Publications

Journal Articles

2023

19. D. C. Purcell, M. J. Hargather, C. Z. Hargather, "Shear and combustion characterization of printable ammonium perchlorate composite propellant formulations", Propellants, Explosives, Pyrotechnics, 49:e202300154, 2023.

18. D. E. Moreno, C. Z. Hargather, "Thermodynamic properties as a function of temperature of AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW refractory high-entropy alloys from first-principles calculations", Solids, vol. 4 issue 4, pp. 327-343, 2023.

2022

17. C. Z. Hargather, J. M. O'Connell, "A systematic first-principles study of computational parameters affecting self-diffusion coefficients in FCC Ag, Cu, and Ni", Journal of Phase Equilibria and Diffusion, vol. 43, issue 6, 2022.

2021

16. K. N. Mackowski, C. Z. Hargather, "A first-principles study of self-diffusion and dilute solute diffusion of Au in FCC Ag", Computational Materials Science, 193 (2021) 110414, Editor's Choice.

15. J. D. Strother, C. Z. Hargather, "Statistical data set for first-principles calculations of stacking fault energies in an AlNbTaTiV high entropy alloy", Data in Brief, 34, (2021) 106670.

2020

14. J. D. Strother, C. Z. Hargather, "Stacking fault energies on the {112} planes of an AlNbTaTiV BCC high-entropy alloy from first-principles calculations, analyzed with inferential statistics", Materialia, 14, (2020) 100927.

2018

13.  C. Z. Hargather, S. L. Shang, and Z. K. Liu, “A comprehensive first-principles study of solute elements in dilute Ni alloys: Diffusion coefficients and their implications to tailor creep rate”, Acta Materialia, 157, (2018) 126-141.

12. C. Z. Hargather, S. L. Shang, and Z. K. Liu, “Data set for diffusion coefficients and relative creep rate ratios of 26 dilute Ni-X alloy systems from first-principles calculations”, Data in Brief, 20 (2018) 1537-1551.

2014

11. CZ Hargather, SL Shang, Y Du, and ZK Liu, "A first-principles study of self-diffusion coefficients of fcc Ni", Computational Materials Science, 86C, (2014), 17-23.

2013

10. XL Liu, CZ Hargather, ZK Liu "First-principles aided thermodynamic modeling of the Nb–Re system", CALPHAD, 41 (2013) 119–127.

2012

9.  CL Zacherl, SL Shang, A Saengdeejing, and ZK Liu, "Phase stability and thermodynamic modeling of the Re–Ti system supplemented by first-principles calculations", CALPHAD, 38, (2012) 71-80.

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

7.  AC Lieser, CL Zacherl, A Saengdeejing, ZK Liu, LJ Kecskes, "First-principles calculations and thermodynamic re-modeling of the Hf–W system",  CALPHAD 38 (2012) 92-99.

6.  Y Wang, H Fang, CL Zacherl, ZG Mei, SL Shang, LQ Chen, PD Jablonski, ZK Liu, "First-principles lattice dynamics, thermodynamics, and elasticity of Cr 2 O 3",  Surface Science 606, 1422 (2012).

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

2011

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

3.   JC Wu, J Zheng, CL Zacherl, P Wu, ZK Liu, R Xu, "Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd1–x Zn x S Solid Solution". The Journal of Physical Chemistry: C, 2011, 115, 19741.

2.  SL Shang, Y Wang, DE Kim, CL Zacherl, Y Du, ZK Liu, "Structural, vibrational, and thermodynamic properties of ordered and disordered Ni 1− x Pt x alloys from first-principles calculations", Physical Review B, Vol. 83, 2011, 144204.

2010

1.  CL Zacherl, J Saal, Y Wang, ZK Liu, "First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system", Intermetallics, Vol. 18, (2010) 2412-2418.

Peer-reviewed Conference Proceedings

4.  AM Scheer, JD Strother, CZ Hargather,  "First-Principles Calculations of Stacking Fault Energies in Quinary High-Entropy Alloy Systems." In: & Materials Society T. (eds) TMS 2018 147th Annual Meeting & Exhibition Supplemental Proceedings. TMS 2018. The Minerals, Metals & Materials Series. Springer, Cham, 2018. DOI: https://doi.org/10.1007/978-3-319-72526-0_62

3.  CZ Hargather, MS Tartis, "Developing an optimum structure for an interdisciplinary first-year introduction to engineering course", Proceedings of the 7th Annual First Year Engineering Experience Conference, Roanoke, Virginia, August, 2015.   

2. CZ Hargather, "Re-design of an interdisciplinary first-year introduction to engineering course focusing on active learning and technology in the classroom", Proceedings of the 6th Annual First Year Engineering Experience Conference, August, 2014. 

1.  CL Zacherl, SL Shang, DE Kim, Y Wang, ZK Liu, "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", R. C. Reed, et al., Eds., Superalloys 2012 (2012): 455-461.

Book Chapters

1. CZ Hargather, Efficient First-principles Methodologies for Calculating Stacking Fault Energy in FCC and BCC High-Entropy Alloys, Chapter in: High-Entropy Materials: Theory, Experiments, and Applications, Ed: J. Brechtl and P. K. Liaw, Springer, 2021. 

2. CZ Hargather, SL Shang, ZK Liu, Chapter 12: Electronic Structures and Materials Properties Calculations of Ni and Ni-Based Superalloys, chapter in: Integrated Computational Materials Engineering (ICME) for Metals: Concepts and Case Studies, Ed: Mark F. Horstemeyer, John Wiley & Sons, Inc., March, 2018. 

Technical Reports

1. CZ Hargather, J. Kimberley, D. Grow, W. Krishnamoorthy, N. Berg, P. Smith, “Investigation of Luminescent Ceria as a Plutonium Oxide Simulant Final Report". LA-UR-21-22919. United States. 2021. https://doi.org/10.2172/1773312.

2. CZ Hargather, J. Kimberley, D. Grow, W. Krishnamoorthy. "Liquid Metal Intrusion Testing Final Report". LA-UR-21-22346. United States. 2021. https://doi.org/10.2172/1771066.  

Theses & Dissertations

6. DC Purcell, "An Analysis of Optimizing Properties of Solid Rocket Propellant for 3-D Printing", Masters Thesis, New Mexico Institute of Mining and Technology, 2022.

5. JM O'Connell, "A first-principles investigation of various vibrational contributions for self-diffusion coefficient calculations in FCC copper, nickel, and silver ", Masters Thesis with Independent Study Option, New Mexico Institute of Mining and Technology, 2021.

4. KN Mackowski, "A First-Principles Study of Non-dilute Solute Diffusion Properties of Silver-Gold Alloys", Masters Thesis, New Mexico Institute of Mining and Technology, 2020.

3. JD Strother, "Stacking Fault Energies in Refractory BCC High-Entropy Alloys Calculated Using Density Functional Theory, Analyzed with Inferential Statistics", Masters Thesis, New Mexico Institute of Mining and Technology, 2020

2. AM Scheer, "An Efficient Computational Method for Calculating Properties of Face-Centered Cubic High Entropy Alloys", Masters Thesis, New Mexico Institute of Mining and Technology, 2018.

1. CL Zacherl, "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 dilute nickel-X alloys", PhD Dissertation, The Pennsylvania State University, 2012.