During my PhD and post-doc experience, my research has focused on computational studies of materials on the atomic level, including:

  • energetics/phase stability of disordered and partially disordered alloys/oxides
  • phonon vibrations in crystalline materials
  • density functional theory (DFT) simulation of magnetic materials (ferromagnetic, antiferromagnetic, paramagnetic, nonmagnetic)
  • formation of planar defects in disordered alloys
  • transition state of interstitial defects in crystalline materials using nudged elastic band method
  • Monte Carlo algorithm combined with DFT calculations for phase prediction

Peer-Reviewed Publications

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Journals articles

PDF versions of these papers are available upon request to paper@cniu.me

  1. C. Niu, C. R. LaRosa, J. Miao, M. J. Mills, and M. Ghazisaeidi. Magnetically-driven phase transformation strengthening in high entropy alloys. Nature Communications, 9 (1): 1363 (2018)
  2. J. Miao, C. E. Slone, T. M. Smith, C. Niu, H. Bei, M. Ghazisaeidi, G. M. Pharr, and M. J. Mills. STEM characterization of the deformation substructure of a Ni-Co-Cr equiatomic solid solution alloy. Microscopy and Microanalysis, 23 (S1): 752–753 (2017)
  3. J. Miao, C. E. Slone, T. M. Smith, C. Niu, H. Bei, M. Ghazisaeidi, G. M. Pharr, and M. J. Mills. The evolution of the deformation substructure in a Ni-Co-Cr equiatomic solid solution alloy. Acta Materialia, 132: 35–48 (2017)
  4. C. Niu, W. Windl, and M. Ghazisaeidi. Multi-Cell Monte Carlo Relaxation method for predicting phase stability of alloys. Scripta Materialia, 132: 9–12 (2017)
  5. C. Niu, A. J. Zaddach, C. C. Koch, and D. L. Irving. First principles exploration of near-equiatomic NiFeCrCo high entropy alloys. Journal of Alloys and Compounds, 672: 510–520 (2016)
  6. A. J. Zaddach, C. Niu, A. A. Oni, M. Fan, J. M. LeBeau, D. L. Irving, and C. C. Koch. Structure and magnetic properties of a multi-principal element Ni-Fe-Cr-Co-Zn-Mn alloy. Intermetallics, 68: 107–112 (2016)
  7. C. Niu, A. J. Zaddach, A. A. Oni, X. Sang, J. W. Hurt III, J. M. LeBeau, C. C. Koch, and D. L. Irving. Spin-driven ordering of Cr in the equiatomic high entropy alloy NiFeCrCo. Applied Physics Letters, 106 (16): 161906 (2015)
  8. X. Sang, E. D. Grimley, C. Niu, D. L. Irving, and J. M. LeBeau. Direct observation of charge mediated lattice distortions in complex oxide solid solutions. Applied Physics Letters, 106 (6): 061913 (2015)
  9. K. M. Youssef, A. J. Zaddach, C. Niu, D. L. Irving, and C. C. Koch. A novel low-density high-hardness, high-entropy alloy with close-packed single-phase nanocrystalline structures. Materials Research Letters, 3 (2): 95–99 (2014)
  10. A. J. Zaddach, C. Niu, C. C. Koch, and D. L. Irving. Mechanical properties and stacking fault energies of NiFeCrCoMn high-entropy alloy. JOM, 65 (12): 1780–1789 (2013)

Book chapters

  1. M. C. Gao, C. Niu, C. Jiang, and D. L. Irving. Applications of Special Quasi-random Structures to High-Entropy Alloys in High-Entropy Alloys, Chapter 10, ed. M. C. Gao, J-W. Yeh, P. K. Liaw, and Y. Zhang, Springer, 333–368 (2016)

Presentations

  1. Phase prediction via ab-initio Monte Carlo simulation for high-entropy alloys. C. Niu, W. Windl, and M. Ghazisaeidi. TMS, San Diego, CA (2017)
  2. First principles study of NiFeCrCoMn high entropy alloys. C. Niu, A. J. Zaddach, A. A. Oni, X. Sang, J. W. Hurt III, J. M. LeBeau, C. C. Koch, and D. L. Irving. TMS, Orlando, FL (2015)
  3. First principles simulation of a NiFeCrCoMn high-entropy alloy. C. Niu, A. J. Zaddach, C. C. Koch, and D. L. Irving. TMS, San Diego, CA (2014)