For an updated list of publications, refer to our Google Scholar page.

Journal Articles

  1. Sara Kadkhodaei, Seyyedfaridoddin Fattahpour, and Ali Davariashtiyani. Heat radiation mitigation in rare-earth pyrosilicate composites: A  rst principles investigation of refractive index mismatch. Ceramics International (Under Review), 2024
  2. Seyyedfaridoddin Fattahpour and Sara Kadkhodaei. Improving ab initio diffusion calculations in materials through gaussian process regression. Physical Review Materials (Accepted), 2024.
  3. Ali Davariashtiyani and Sara Kadkhodaei. Formation energy prediction of crystalline compounds using deep convolutional network learning on voxel image representation. Communications Materials, 4(1): 105, Dec 2023. ISSN 2662-4443. doi: 10.1038/s43246-023-00433-9. URL https://doi.org/10.1038/s43246-023-00433-9.
  4. NoelSiony, LongVuong, OtgonsurenLundaajamts, SaraKadkhodaei (2022), Computational design of corrosion-resistant and wear-resistant titanium alloys for orthopedic implants. Materials Today Communications, Volume 33, December 2022, 104465
  5. Seyyedfaridoddin Fattahpour, Ali Davariashtiyani, and Sara Kadkhodaei (2022), Understanding the role of anharmonic phonons in diffusion of bcc metals. Phys. Rev. Materials 6, 023803
  6. Ali Davariashtiyani, Zahra Kadkhodaie & Sara Kadkhodaei. (2021). Predicting synthesizability of crystalline materials via deep learning. Communications Materials volume 2, Article number: 115
  7. Sara Kadkhodaei & Jorge A. Muñoz. (2021). Cluster Expansion of Alloy Theory: A Review of Historical Development and Modern Innovations. JOM, Vol. 73, No. 11
  8. Kadkhodaei, S. and Davariashtiyani A. (2020). Phonon-assisted diffusion in bcc phase of titanium and zirconium from first principles. Phys. Rev. Materials 4, 043802
  9. 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.
  10. 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.
  11. 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.
  12. van de Walle, A., Kadkhodaei, S., Sun, R. and Hong, Q. (2017). Epicycle method for elasticity limit calculations. Physical Review B, 95(14).
  13. 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.
  14. 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).
  15. van de Walle, A., Hong, Q., Kadkhodaei, S. and Sun, R. (2015). The free energy of mechanically unstable phases. Nature Communications, 6(1).
  16. 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/Seminars

  1. Identifying the Transition State in Structurally Unstable but Dynamically Stabilized Phases: A GPR Assisted First Principles Methodology”. In MT01: Integrating Machine Learning and Simulations for Materials Modeling. MRS Spring 2024 Meeting, Seattle, WA, April 2024

  2. “Enhancing insight and design of future materials through theoretical modeling and artificial intelligence”, Materialize the Future Workshop, Master of Materiomics Certificate program, Hasselt University, April 2024 (Online)

  3. 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

  4. How deep learning can help with materials design”. In AI-Accelerated Materials Discovery II. EMRS 2023 Spring Meeting, Strasbourg France, June 2023

  5. 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, March 2023

  6. How Deep Learning Can Help with Materials Design. In the Materials Design and Processing Optimization for Advanced Manufacturing: From Fundamentals to Application symposium. TMS 2022 meeting, Anaheim, CA, 2022

  7. Anharmonic lattice vibration effect on diffusion kinetics in structurally unstable phases. Computational Thermodynamics and Kinetics Symposium. TMS 2021, Virtual, USA, 2021.
  8. Understanding phase stability and diffusion kinetics of high-temperature phases from first-principles, Department of Physics, University of Texas at El Paso, November 2020
  9. 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
  10. Software tools for thermodynamic calculation of mechanically unstable phases from first-principles data, NASA Ames Research Center, Moffett Field, CA (September 06, 2018)
  11. Ab initio Thermodynamics and Kinetics of Materials, University of Connecticut, Storrs, CT (March 02, 2018)
  12. Ab initio Thermodynamics and Kinetics of Materials, University of Massachusetts at Dartmouth, North Dartmouth, MA (March 01, 2018)
  13. Ab initio Thermodynamics and Kinetics of Materials, University of Illinois at Chicago, Chicago, IL (February 16, 2018)
  14. 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.