J. Yang, M. Youssef, and B. Yildiz, “ Ab initio Prediction of Charged Species Distribution at Grain Boundaries: Effect of Structure and Dopants” Acta Materialia (accepted).
Y. Ahmed, K. I. Elkhodary, and M. Youssef, “Molecular Assessment of Drug-Phospholipid Interactions Consequent to Cancer Treatment: A Study of Anthracycline-Induced Cardiotoxicity” Scientific Reports 13, 22155 (2023). DOI: www.nature.com/articles/s41598-023-48184-4
A. Abdelkawy, C. E. White, and M. Youssef, “Molecular simulation of chloride ion binding mechanisms to Na-doped tobermorite 14 Å as a model system for sodium-containing cements” Journal of Physical Chemistry C 127, 17958 (2023). DOI: doi.org/10.1021/acs.jpcc.3c03010
J. Yang, M. Youssef, and B. Yildiz, “Charged species redistribution at electrochemical interfaces: Model system of zirconium oxide/water interface” Physical Chemistry Chemical Physics 25, 6380 (2023). DOI: https://doi.org/10.1039/D2CP05566J
H. El-Gibally, N. K. Allam, and M. Youssef, “Compound semiconductors dopability assessed via the maximum carrier-to-dopant ratio and facilitated by an algorithmic determination of the fixed doping level defect equilibria” Journal of Physical Chemistry C 126, 16867 (2022). DOI: https://doi.org/10.1021/acs.jpcc.2c05074
G. Anis, M. Attallah, M. Youssef, and H. G. Salem, “Temperature-dependent Enthalpy and Entropy Stabilization of Solid Solution Phases in Non-Equiatomic CoCrFeNiTi High Entropy Alloys: Computational Phase Diagrams and Thermodynamics” Modelling and Simulation in Materials Science and Engineering 30, 045013 (2022). DOI: https://doi.org/10.1088/1361-651X/ac6687
H. El-Gibally, S. Shousha, N. K. Allam, and M. Youssef, “Maximizing the electronic charge carriers in donor-doped hematite under oxygen-rich conditions via doping and co-doping strategies revealed by density functional theory calculations” Journal of Applied Physics 131, 155705 (2022). DOI: https://doi.org/10.1063/5.0077108
Y.-T. Chi, K. J. Van Vliet, M. Youssef, and B. Yildiz, "Complex oxides under simulated electric field: Determinants of defect polarization in ABO3 perovskites" Advanced Science 9, 2104476 (2022). DOI: https://doi.org/10.1002/advs.202104476
S. Shousha, S. Khalil, and M. Youssef, “A complete ab initio thermodynamic and kinetic catalogue of the defect chemistry of hematite α-Fe2O3, its cation diffusion, and sample donor dopants ” Physical Chemistry Chemical Physics 23, 25518 (2021). DOI: https://doi.org/10.1039/D1CP03394H
Mohamed S. Abdallah, and Mostafa Youssef, "Investigation of the effect of local atomic polarization on field enhanced ion transport in insulating binary oxides: The case of CeO2" Physical Review Materials 5, 114606 (2021). [Highlighted on AUC news page https://www.aucegypt.edu/news/faculty-student-research-strengthening-ceramics-published-top-tier-academic-journal]. [Discussed on YouTube https://www.youtube.com/watch?v=vRIw-wK-3-c]. DOI: https://doi.org/10.1103/PhysRevMaterials.5.114606
J. Yang, M. Youssef, and B. Yildiz, "Structure, Kinetics, and Thermodynamics of Water and Its Ions at the Interface with Monoclinic ZrO2 Resolved via Ab Initio Molecular Dynamics" Journal of Physical Chemistry C 125, 15233 (2021). DOI: https://doi.org/10.1021/acs.jpcc.1c02064
S. Shousha, S. Khalil, and M. Youssef, “Tuning metal oxides defect chemistry by thermochemical quenching” Physical Chemistry Chemical Physics 22, 6308 (2020). DOI: 10.1039/C9CP06660H
J. Yang, M. Youssef, and B. Yildiz, “Electro-chemo-mechanical effects of lithium incorporation in zirconium oxide” Physical Review Materials 2, 075405 (2018). DOI: https://doi.org/10.1103/PhysRevMaterials.2.075405
Y.-T. Chi, M. Youssef, L. Sun, K. J. Van Vliet, B. Yildiz, “Accessible switching of electronic defect type in SrTiO3 via biaxial strain” Physical Review Materials 2, 055801 (2018). DOI: https://doi.org/10.1103/PhysRevMaterials.2.055801
J. Yang, M. Youssef, and B. Yildiz, “Oxygen self-diffusion mechanisms in monoclinic ZrO2 revealed and quantified by density functional theory, rand walk analysis, and kinetic Monte Carlo calculations” Physical Review B 97, 024114 (2018). DOI: https://doi.org/10.1103/PhysRevB.97.024114
M. Youssef, K. J. Van Vliet, and B. Yildiz, “Polarizing oxygen vacancies in insulating metal oxides under a high electric field” Physical Review Letters 119, 126002 (2017). [Highlighted on MIT news page http://news.mit.edu/2017/new-analysis-explains-role-defects-metal-oxides-0921 ]. DOI: https://doi.org/10.1103/PhysRevLett.119.126002
M. Youssef, B. Yildiz, and K. J. Van Vliet, “Thermomechanical stabilization of electron small polarons in SrTiO3 assessed by the quasiharmonic approximation” Physical Review B 95, 161110(R) (2017). DOI: https://doi.org/10.1103/PhysRevB.95.161110
J. Yang, M. Youssef, and Bilge Yildiz, “Predicting point defect equilibria across oxide hetero-interfaces: model system of ZrO2/Cr2O3” Physical Chemistry Chemical Physics 19, 3869 (2017). DOI: 10.1039/C6CP04997D
M. Youssef, Ming Yang, and B. Yildiz, “Doping in the valley of hydrogen solubility: A route to designing hydrogen resistant zirconium alloys” Physical Review Applied 5, 014008 (2016). [Highlighted on MIT news page http://news.mit.edu/2016/metal-alloys-stand-hydrogen-nuclear-reactors-0329]. DOI: https://doi.org/10.1103/PhysRevApplied.5.014008
A. Aryanfar, J. Thomas, A. Van der Ven, D. Xu, M. Youssef, J. Yang, B. Yildiz, and J. Marian, “Integrated computational modeling of water side corrosion in zirconium metal clad under nominal LWR operating conditions” JOM 68, 2900 (2016). DOI: https://doi.org/10.1007/s11837-016-2129-1
U. Otgonbaatar, W. Ma, M. Youssef, and B. Yildiz, “Effect of niobium on the defect chemistry and oxidation kinetics of tetragonal ZrO2” The Journal of Physical Chemistry C 118, 20122 (2014). DOI: https://doi.org/10.1021/jp504874v
M. Youssef and B. Yildiz, “Predicting self-diffusion in metal oxides from first-principles: The case of oxygen in tetragonal ZrO2” Physical Review B 89, 024105 (2014). DOI: https://doi.org/10.1103/PhysRevB.89.024105
M. Youssef and B. Yildiz, “Hydrogen defects in tetragonal ZrO2 studied using density functional theory” Physical Chemistry Chemical Physics 16, 1354 (2014).
M. Youssef, R. J.-M. Pellenq, and B. Yildiz, “Docking 90Sr radionuclide in cement: An atomistic modeling study” Physics and Chemistry of the Earth, Parts A/B/C 70-71, 39 (2014). DOI: 10.1039/C3CP54153C
M. Youssef and B. Yildiz, “Intrinsic point-defect equilibria in tetragonal ZrO2: Density functional theory analysis with finite-temperature effects” Physical Review B 86, 144109 (2012). DOI: https://doi.org/10.1103/PhysRevB.86.144109
M. Youssef, R. J.-M. Pellenq, and B. Yildiz, “Glassy nature of water in an ultraconfining disordered material: The case of calcium-silicate-hydrate” Journal of the American Chemical Society 133, 2499 (2011). DOI: https://doi.org/10.1021/ja107003a