Yi Xia
Center for Nanoscale Materials
Building 440, RoomA220B
9700 S. Cass Ave 3107483877
Lemont, IL, 60439
Education
University of California, Los Angeles, CA
Ph.D. in Materials Science and Engineering, August 2016
· GPA: 3.75/4.0
University of Science and Technology of China, Hefei, China
B.S. in Condensed Matter Physics, June 2011
· GPA: 3.74/4.0
Research Interest
Development of general computational methods for calculations of electron and phonon transport properties and application of such to renewable energy materials and nanoscale phenomena. Research topics include lattice heat transport, electrical transport and thermoelectrics.
Research Experience
University of California, Los Angeles, CA
Graduate Researcher, 2011-2016
· Implemented Compressive Sensing Lattice Dynamics (CSLD) using Python and Fortran for extracting high-order Interatomic Force Constants (IFCs)
· Developed Fortran code for lattice thermal conductivity calculation based on third-order perturbation theory using IFCs from CSLD
· Studied earth-abundant thermoelectrics including tetrahedrite and pyrite using first-principles methods; Screened lattice thermal conductivities for mineral materials which show promising thermoelectric properties
· Studied impact of phonon-phonon interaction (PPI) on lattice heat transport
· Studies impact of electron-phonon interaction (EPI) on carrier transport
Technical Skills
· DFT first-principles packages: Vienna Ab initio Simulation Package (VASP), QUANTUM ESPRESSO
· DFT post-processing packages: Compressive Sensing Lattice Dynamics (CSLD), Boltzmann Transport Properties (BoltzTrap), ShengBTE, Electron-phonon Wannier (EPW)
· Platform: UNIX, Linus, Mac OS X
· Programming languages: Fortran, Python, C++, Mathematica, Latex (Beamer), Shell Scripting and MPI
Areas of Expertise
· Phonon: lattice heat transport, lattice dynamics, phonon-phonon interaction
· Electron: carrier transport, electron-phonon interaction
· Renewable energy materials: thermoelectric
Select Publications (3 out of 5 peer reviewed publications)
High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites. X Lu, D T Morelli, Y Xia , F Zhou, V Ozolins, H Chi, X Y Zhou and C Uher, Advanced Energy Materials, 3(3), 342-348 (2012).
Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations. F Zhou, W Nielson, Y Xia and V Ozolins. Physical Review Letter, 113(18), 185501 (2014)
Increasing the Thermoelectric Figure of Merit of Tetrahedrites by Co-Doping with Nickel and Zinc. X Lu, D T Morelli, Y Xia and V Ozolins, Chemistry of Materials, 27(2), 408-413 (2015)
Phase Stability, Crystal Structure, and Thermoelectric Properties of Cu12Sb4S13–x Sex Solid Solutions. X Lu, D T Morelli, Y X Wang, W Lai, Y Xia and V Ozolins, Chemistry of Materials, 28(6), 1781-1786 (201)
Ultralow Thermal Conductivity in Full Heusler Semiconductors. J He, M Amsler, Y Xia, S S Naghavi, V I Hegde, S Q Hao, S Goedecker, V Ozolins and C Wolverton. Physical Review Letter, 117(4), 046602 (2016)
Select Presentations (3 out of 6 science presentations)
American Physical Society March Meeting, Baltimore, MD, March, 2013
First-Principles Studies of Earth-Abundant Tetrahedrite Thermoelectrics
American Physical Society March Meeting, Denver, CO, March, 2014
First-Principles Studies of Thermoelectric Properties of Pyrite
American Physical Society March Meeting, San Antonio, TX, March, 2015
First-Principles Studies of Lattice Thermal Conductivity of Cu3SbS4 and Cu3SbSe4