# Research

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

### Journals articles

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

- 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) *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)*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)- 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) *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)- 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) - 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) - 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

- 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

**Phase prediction via ab-initio Monte Carlo simulation for high-entropy alloys.***C. Niu*, W. Windl, and M. Ghazisaeidi. TMS, San Diego, CA (2017)**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)**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)