Sara Kadkhodaei, University of Illinois Chicago

Journal Articles

1. Noel Siony, Long Vuong, Otgonsuren Lundaajamts, Sara Kadkhodaei (2022), “Computational design of corrosion-resistant and wear-resistant titanium alloys for orthopedic implants”, Materials Today Communications, Volume 33, 104465.
2. Seyyedfaridoddin Fattahpour, Ali Davariashtiyani, and Sara Kadkhodaei (2022), Understanding the role of anharmonic phonons in diffusion of bcc metals. Phys. Rev. Materials 6, 023803
3. Ali Davariashtiyani, Zahra Kadkhodaie & Sara Kadkhodaei. (2021). Predicting synthesizability of crystalline materials via deep learning. Communications Materials volume 2, Article number: 115
4. Sara Kadkhodaei & Jorge A. Muñoz. (2021). Cluster Expansion of Alloy Theory: A Review of Historical Development and Modern Innovations. JOM 
5. Kadkhodaei, S. and Davariashtiyani A. (2020). Phonon-assisted diffusion in bcc phase of titanium and zirconium from first principles. Phys. Rev. Materials 4, 043802
6. 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.
7. 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.
8. 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.
9. van de Walle, A., Kadkhodaei, S., Sun, R. and Hong, Q. (2017). Epicycle method for elasticity limit calculations. Physical Review B, 95(14).
10. 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.
11. 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).
12. van de Walle, A., Hong, Q., Kadkhodaei, S. and Sun, R. (2015). The free energy of mechanically unstable phases. Nature Communications, 6(1).
13. Zhang, T., Li, X., Kadkhodaei, S. and Gao, H. (2012). Flaw Insensitive Fracture in Nanocrystalline Graphene. Nano Letters, 12(9), pp.4605-4610.

1. JOM Advisor, April 2021-present
2. Guest editor on a special issue of the Journal of Materials (JOM):  Machine Learning and New Paradigms in Computational Materials Research, July 2021-2022
3. Member of the Chemistry and Physics of Materials Committee, TMS, 2019-present
4. Co-organizer of the Computational Thermodynamics and Kinetics Symposium at TMS annual meeting, 2020 & 2022
5. Referee for Acta Materialia, Physical Review Letters, Physical Review B, Physical Review Materials, Journal of Chemical Theory and Computation, Computational Materials Science, Scientific Reports, Journal of Alloys and Compounds, Intermetallics, Journal of Physics D, Physica Scripta
6. Grant reviewer for the National Science Foundation (NSF)
7. Developed open-access software tools for the computational materials science community, including P4 software, LAMMPS local Hessian module

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

Invited Talks

1. Voxel image representation of crystals for accelerating inorganic materials design. In Data-driven Design of Energy Materials. ACS Fall 2023 Meeting, San Francisco, CA, August 2023
2. How deep learning can help with materials design? In AI-Accelerated Materials Discovery II. EMRS 2023 Spring Meeting, Strasbourg – France, June 2023
3. A new first principles approach for modeling diffusion kinetics in structurally unstable phases. In Computational Thermodynamics and Kinetics. TMS 2023 Annual Meeting, San Diego, CA, 2023
4. 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
5. Anharmonic lattice vibration effect on diffusion kinetics in structurally unstable phases. Computational Thermodynamics and Kinetics Symposium. TMS 2021 Meeting, Virtual, 2021.
6. Understanding phase stability and diffusion kinetics of high-temperature phases from first-principles, Department of Physics, University of Texas at El Paso, November 2020
7. 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
8. 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
9. Software tools for thermodynamic calculation of mechanically unstable phases from first-principles data, NASA Ames Research Center, Moffett Field, CA (September 06, 2018)
10. Ab initio Thermodynamics and Kinetics of Materials, University of Connecticut, Storrs, CT (March 02, 2018)
11. Ab initio Thermodynamics and Kinetics of Materials, University of Massachusetts at Dartmouth, North Dartmouth, MA (March 01, 2018)
12. Ab initio Thermodynamics and Kinetics of Materials, University of Illinois at Chicago, Chicago, IL (February 16, 2018)
13. 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.