shehab shousha

Profile Information
Name
Mr. shehab shousha
Institution
North Carolina State University
Position
Research Assistant
h-Index
3
ORCID
0000-0001-7883-8231
Presentations:
"Fission product distribution analysis in Zr lined U-Mo fuels using transmission electron microscopy and atom probe tomography" Nicole Rodriguez Perez, Sobhan Patnaik, shehab shousha, Mukesh Bachhav, Luca Capriotti, Benjamin Beeler, Geoffrey Beausoleil, Maria Okuniewski, TMS 2025 Annual Meeting March 23-27, (2025)
Additional Publications:
"First-principles investigation of lanthanides diffusion in HCP zirconium via vacancy-mediated transport" Benjamin Beeler, Larry K. Aagesen, Geoffrey L. Beausoleil, Maria A. Okuniewski, Shehab Shousha, [2024] Journal of Nuclear Materials · DOI: 10.1016/j.jnucmat.2024.155310
"Vacancy-mediated transport and segregation tendencies of solutes in fcc nickel under diffusional creep: A density functional theory study" Sourabh Bhagwan Kadambi, Benjamin Beeler, Boopathy Kombaiah, Shehab Shousha, [2024] Physical Review Materials · DOI: 10.1103/physrevmaterials.8.083605
"Magnetism and finite-temperature effects in UZr2: A density functional theory analysis" Benjamin Beeler, Shehab Shousha, [2024] Journal of Nuclear Materials · DOI: 10.1016/j.jnucmat.2024.155037
"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" Shehab Shousha, Nageh K. Allam, Mostafa Youssef, Hoda El-Gibally, [2022] Journal of Applied Physics · DOI: 10.1063/5.0077108

The low electronic conductivity of hematite (α-Fe2O3) limits its best performance in many applications. Though highly reducing conditions induce an intrinsic n-type behavior, reaching extremely low oxygen partial pressure (pO2) values is not practical. Alternatively, certain dopants provide hematite with excess electrons at practical pO2 values. This study employs density functional theory with thermodynamic analysis to compute the concentration of electronic defects in hematite as a function of pO2, upon doping with 1% of 3d, 4d, and 5d transition metals. Isothermal Kröger–Vink diagrams at 1100 K are plotted to reveal the charge compensation mechanism controlling the electronic carriers in doped hematite and the maximum attainable pO2 value, which achieves approximately one electron per dopant. A higher pO2 value is a metric for an effective donor. Ti, Zr, Hf, Nb, Ta, Mo, and W are shown to be effective donors, especially Nb, Ta, and W, which achieve a 1:1 electron/dopant ratio around atmospheric pressure and a maximum electron/dopant ratio greater than one. The latter is a new metric introduced in this study to quantify the doping efficacy of a donor. Moreover, our study shows that W, Ta, and Nb co-doping in specific percentages with any of the other investigated dopants ensures the n-type behavior of the co-doped hematite while opening the possibility of improving other properties via the other dopant. The other dopant can be Ni or Co to enhance the surface catalytic properties or Zn to increase the minority hole carriers. Both properties are desirable in applications such as photoelectrochemical cells.

"A complete ab initio thermodynamic and kinetic catalogue of the defect chemistry of hematite α-Fe2O3, its cation diffusion, and sample donor dopants" Sarah Khalil, Mostafa Youssef, Shehab Shousha, [2021] Physical Chemistry Chemical Physics · DOI: 10.1039/d1cp03394h

This paper studies comprehensively the defect chemistry of and cation diffusion in α-Fe2O3.

"Tuning metal oxide defect chemistry by thermochemical quenching" Sarah Khalil, Mostafa Youssef, Shehab Shousha, [2020] Physical Chemistry Chemical Physics · DOI: 10.1039/c9cp06660h

Based on first-principles calculations, we show how to tune the low temperature defect chemistry of metal oxides by varying growth conditions.

Source: ORCID/CrossRef using DOI