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.

Invited Talks

  1. Upcoming: Anharmonic lattice vibration effect on diffusion kinetics in structurally unstable phases. Computational Thermodynamics and Kinetics Symposium. TMS 2021 Meeting, Orlando, FL, USA, 2021.
  2. Upcoming: Understanding phase stability and diffusion kinetics in mechanically unstable but dynamically stabilized phases from first-principles, PSDK XV: Phase Stability and Diffusion Kinetics symposium, IMAT 2020, ASM’s Annual Meetings, September 2020
  3. 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
  4. Software tools for thermodynamic calculation of mechanically unstable phases from first-principles data, NASA Ames Research Center, Moffett Field, CA (September 06, 2018)
  5. Ab initio Thermodynamics and Kinetics of Materials, University of Connecticut, Storrs, CT (March 02, 2018)
  6. Ab initio Thermodynamics and Kinetics of Materials, University of Massachusetts at Dartmouth, North Dartmouth, MA (March 01, 2018)
  7. Ab initio Thermodynamics and Kinetics of Materials, University of Illinois at Chicago, Chicago, IL (February 16, 2018)
  8. 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 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.
  2. 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.
  3. 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
  4. 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
  5. 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.
  6. 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.
  7. 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.