Photo of Kadkhodaei, Sara

Sara Kadkhodaei, PhD

Assistant Professor

Civil, Materials, and Environmental Engineering

Contact

Building & Room:

3073 ERF

Address:

2095 ERF, 842 West Taylor Street, MC 246, Chicago, IL 60607

Office Phone:

(312) 996-3441

About

Sara Kadkhodaei is an Assistant Professor in the Civil and Materials Engineering department at the University of Illinois at Chicago (UIC). She received her B.Sc degree in Civil Engineering in 2009 from Sharif University of Technology in Tehran, Iran, and her M.A. and Ph.D. in Physical Chemistry and in Materials Science and Engineering from Brown University in 2013 and 2016, respectively. She was a postdoctoral research associate under the supervision of Prof. A. van de Walle at Brown University until January 2019. Dr. Kadkhodadei’s research interest is in the development of theoretical models to predict phase stability and to understand the underlying mechanism for different materials-related phenomena. In addition, her research focuses on the development of software toolkits and high-throughput computational frameworks.

Research Interests

Ab-initio-based modeling of thermodynamics and kinetics in alloys, ceramics, and inorganic compounds

Understanding phase stability, phase transformation, and diffusion-based processes in solids

Structure-property prediction via first-principles calculations

Artificial intelligence and machine learning in materials property prediction and materials discovery

Software development in computational materials science

 

Selected Grants

National Science Foundation, Phonon-Assisted Diffusion in Solids from First-Principles: Unraveling a New Mechanism for Fast Diffusion, PI

National Science Foundation, Collaborative Research: DMREF: Machine Learning Algorithm Prediction and Synthesis of Next Generation Superhard Functional Materials, co-PI

Selected Publications

Journal Articles

  1. Kadkhodaei, S. and Davariashtiyani A. (2020). Phonon-assisted diffusion in bcc phase of titanium and zirconium from first principles. Phys. Rev. Materials 4, 043802
  2. Kadkhodaei, S. and van de Walle, A. (2020). Software tools for thermodynamic calculation of mechanically unstable phases from first-principles data. Computer Physics Communications, Volume 246, January 2020, 106712.
  3. Kadkhodaei, S. and van de Walle, A. (2019). A simple local expression for the prefactor in transition state theory. The Journal of Chemical Physics, 150(14), p.144105.
  4. Kadkhodaei, S. and van de Walle, A. (2018). First-principles calculations of thermal properties of the mechanically unstable phases of the PtTi and NiTi shape memory alloys. Acta Materialia, 147, pp.296-303.
  5. van de Walle, A., Kadkhodaei, S., Sun, R. and Hong, Q. (2017). Epicycle method for elasticity limit calculations. Physical Review B, 95(14).
  6. van de Walle, A., Sun, R., Hong, Q. and Kadkhodaei, S. (2017). Software tools for high-throughput CALPHAD from first-principles data. Calphad, 58, pp.70-81.
  7. Kadkhodaei, S., Hong, Q. and van de Walle, A. (2017). Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium. Physical Review B, 95(6).
  8. van de Walle, A., Hong, Q., Kadkhodaei, S. and Sun, R. (2015). The free energy of mechanically unstable phases. Nature Communications, 6(1).
  9. Zhang, T., Li, X., Kadkhodaei, S. and Gao, H. (2012). Flaw Insensitive Fracture in Nanocrystalline Graphene. Nano Letters, 12(9), pp.4605-4610.

Service to Community

 

  1. Member of the Chemistry and Physics of Materials Committee, TMS, 2019-present
  2. Co-organizer of the Computational Thermodynamics and Kinetics Symposium at 2020 and 2022 TMS annual meeting
  3. Reviewer for Acta Materialia, Scientific ReportsPhysical Review Letters,  Physical Review B, Physical Review Materials, Physical Review Research, Journal of Alloys and Compounds, Intermetallics, Journal of Physics D, and Physica Scripta
  4. Reviewer for NSF
  5. Developed open-access software tools for the computational materials science community, including P4 software, LAMMPS local Hessian module

Notable Honors

2021, College of Engineering Research Award, UIC

2020, Christopher B. and Susan S. Burke Civil Engineering Faculty Teaching Award, UIC

2014, Materials Research Society (MRS) Graduate Student Award, Materials Research Society

2010-2011, Graduate student fellowship (Prager fellowship), Brown University

Education

Doctor of Philosophy, Materials Science Engineering
Brown University

Master of Art, Physical Chemistry
Brown University

Bachelor of Science, Civil Engineering
Sharif University of Technology, Tehran, Iran

Selected Presentations

Invited Talks

  1. Upcoming: How deep learning can help with materials design. In Materials Design and Processing Optimization for Advanced Manufacturing: from Fundamentals to Application Symposium. TMS 2022 Annual Meeting
  2. Anharmonic lattice vibration effect on diffusion kinetics in structurally unstable phases. Computational Thermodynamics and Kinetics Symposium. TMS 2021 Meeting, Virtual, 2021.
  3. Understanding phase stability and diffusion kinetics of high temperature phases from first-principles, Department of Physics, University of Texas at El Paso, November 2020
  4. Understanding phase stability and diffusion kinetics in mechanically unstable but dynamically stabilized phases from first-principles, PSDK XV: Phase Stability and Diffusion Kinetics symposium, Virtual IMAT 2020, ASM's Annual Meetings, October 2020
  5. Postponed: Crystal Synthesis Prediction via Deep Learning, Materials Design, Synthesis and Manufacturing using Artificial Intelligence, 2020 International Materials Research Society Meeting, August 2020 -- Postponed to Aug. 2021 due to COVID19 pandemic
  6. Software tools for thermodynamic calculation of mechanically unstable phases from first-principles data, NASA Ames Research Center, Moffett Field, CA (September 06, 2018)
  7. Ab initio Thermodynamics and Kinetics of Materials, University of Connecticut, Storrs, CT (March 02, 2018)
  8. Ab initio Thermodynamics and Kinetics of Materials, University of Massachusetts at Dartmouth, North Dartmouth, MA (March 01, 2018)
  9. Ab initio Thermodynamics and Kinetics of Materials, University of Illinois at Chicago, Chicago, IL (February 16, 2018)
  10. Free Energy Calculation of the Mechanically Unstable but Dynamically Stabilized bcc Phase of Titanium, MRS Graduate Student Award Special Talk Session, Boston, MA (December 2014)

Conference Presentations

  1. S. Kadkhodaei. Understanding phase stability and diffusion kinetics in structurally unstable but dynamically stabilizedphases from first principles. In CT06.07: Beyond Equilibrium: First-Principles Spin and Structural Dynamics in Materials. MRS 2021 Spring Meeting

  2. S. Kadkhodaei and A. van de Walle. Free Energy Calculation of Mechanically Unstable but Dynamically Stabilized Phases. In Computational Thermodynamics and Kinetics Symposium. TMS 2020 Meeting, San Diego, CA, USA, 2020.

  3. S. Kadkhodaei and A. van de Walle. A simple local expression for the prefactor in transition state theory. In Advanced Atomistic Algorithms in Materials Science Symposium. MRS Fall 2019 Meeting & Exhibition, BOSTON, MA, USA, 2019.
  4. Speaker: Sara Kadkhodaei, Authors: Axel van de Walle, Ruoshi Sun, Qijun Hong, Sara Kadkhodaei, Chiraag Nataraj, Helena Liu, Sayan Samanta, Siya Zhu. Interfacing ab initio calculations, Calphad models, thermodynamic databases, web interfaces and visualization tools. In "Hume-Rothery" Symposium, 2019 TMS Annual Meeting & Exhibition, San Antonio, TX, USA, 2019
  5. S. Kadkhodaei and A. van de Walle. First-principles calculations of thermal Properties of the mechanically unstable phases of PtTi and NiTi shape Memory Alloys, CALPHAD XLVII CONFERENCE, Querétaro. México, 2018
  6. S. Kadkhodaei and A. van de Walle. Free Energy Calculation of Austenite Phase in PtTi and NiTi. In Computational Materials Discovery and Optimization - From Bulk to Materials Interfaces and 2D Materials, 2017 TMS Annual Meeting & Exhibition, San Diego, CA, USA, 2017.
  7. S. Kadkhodaei and A. van de Walle. Free Energy Calculation of the Mechanically Unstable but Dynamically Stabilized bcc Phase of Titanium. In Computational Thermodynamics and Kinetics, 2015 TMS Annual Meeting & Exhibition, Orlando, FL, USA, 2015.
  8. S. Kadkhodaei and A. van de Walle. Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium. In Mathematical and Computational Aspects of Materials Science, MRS Fall 2014 Meeting & Exhibition, BOSTON, MA, USA, 2014.