Our scientists & academic publications
Mubashir Mansoor
Maryam Mansoor
Mehya Mansoor
Engineering NV Centers via Hydrogen-Driven Defect Chemistry in CVD Diamonds for QuantumApplications: NVHx Dissociations into NV, Origin of 468nm Center, and Cause of Brown Coloration
Through a large collaboration of authors from 4 continents, spanning across 9 countries, led by STEMZY scientists, we have redefined the cause of brown coloration in as-grown CVD diamonds and provided a different perspective on how NV center forms during irradiation and annealing.
- Mansoor, M., Czelej, K., Eaton-Magaña, S., Mansoor, M., Salci, R., Mansoor, M., Linzmeyer, T., Sorkhe, Y., Moe, K. S., Özyildirim, Ö., Kitajima, K., Sarsil, M. A., Erol, T., Hamamci, G., Ergen, O., Kurt, A., Akhavan, A. A., Er, Z., Rubanov, S., . . . Ürgen, M. (2025, June 30). Engineering NV Centers via Hydrogen-Driven Defect Chemistry in CVD Diamonds for Quantum Applications: NVHx Dissociations into NV, Origin of 468nm Center, and Cause of Brown Coloration. arXiv.org. https://arxiv.org/abs/2507.00300
Optical Centers in Cr-, Mn-, and O-Doped AlN and Their Thermodynamic Stability Designed by a Multiscale Computational Approach
AlN is an impressive material for optoelectronics and understanding the relationships between its defects and growth parameters are amongst the most important problems in the synthesis of AlN crystals. Here, we present a multi scale modeling approach to unleash extraordinary AlN crystals with unique optical properties.
- Mansoor, M., Sarsil, M. A., Mansoor, M., Mansoor, M., Tas, M., Sorkhe, Y., Er, Z., Jabłczyńska, K., Derin, B., Timur, S., Ürgen, M., Ergen, O., & Czelej, K. (2024). Optical centers in Cr-, Mn-, and O-Doped AlN and their thermodynamic stability designed by a multiscale computational approach. ACS Applied Materials & Interfaces. https://doi.org/10.1021/acsami.4c12726
Atomistic Origins of Various Luminescent Centers and n-Type Conductivity in GaN: Exploring the Point Defects Induced by Cr, Mn, and O through an Ab-initio Thermodynamic Approach
A comprehensive defect thermodynamic analysis of Cr- and Mn-induced defects is essential for their engineering in GaN crystals because by mapping out the defect stabilities as a function of crystal growth parameters, we can maximize the concentration of the target point defects. By doing so, we actually found the prevalent n-type conductivity is very much oxygen related rather than Al-vacancy!
- Czelej, K., Mansoor, M., Sarsil, M. A., Tas, M., Sorkhe, Y. A., Mansoor, M., Mansoor, M., Derin, B., Ergen, O., Timur, S., & Ürgen, M. (2024b). Atomistic Origins of Various Luminescent Centers and n-Type Conductivity in GaN: Exploring the Point Defects Induced by Cr, Mn, and O through an Ab Initio Thermodynamic Approach.Chemistry of Materials,36(13), 6392–6409. https://doi.org/10.1021/acs.chemmater.4c00178
Ab-initio calculation of point defect equilibria during heat treatment: Nitrogen, hydrogen, and silicon doped diamond
Considering the plethora of defects in co-doped semiconducting and dielectric materials and the dependence of defect formation energies on heat treatment parameters, process-design based on an experimental trial and error approach is not an efficient strategy. This makes it necessary to explore computational pathways for predicting defect equilibria during heat treatments. We present a solution towards computationally aided heat treatment design in this paper!
- Mansoor, M., Mansoor, M., Mansoor, M., Aksoy, A., Seyhan, S. N., Yıldırım, B., Tahiri, A., Solak, N., Kazmanlı, K., Er, Z., Czelej, K., & Ürgen, M. (2022). Ab-initio calculation of point defect equilibria during heat treatment: Nitrogen, hydrogen, and silicon doped diamond. Diamond and Related Materials, 126, 109072. https://doi.org/10.1016/j.diamond.2022.109072
Stress-induced changes in phonon frequencies of ZrSiO4: Infrared spectroscopy-based pressure sensor
Here we demonstrate that ZrSiO4 also exhibits pressure-dependent infrared (IR) spectra. Furthermore, the IR peaks of ZrSiO4are sensitive to shear stresses and non-hydrostatic pressures, making this material a unique sensor for determining a variety of mechanical stresses through IR spectroscopy.
- Mansoor, M., Mansoor, M., Mansoor, M., Er, Z., Czelej, K., & Ürgen, M. (2022b). Stress-induced changes in phonon frequencies of ZrSiO4: Infrared spectroscopy-based pressure sensor. Solid State Communications, 357, 114983. https://doi.org/10.1016/j.ssc.2022.114983
Computational alloy design, synthesis, and characterization of WMoNbVCrx refractory high entropy alloy prepared by vacuum arc melting
High entropy phase space is an ocean of undiscovered alloys! Here by considering WMoNbVCr system, DFT calculations demonstrated the excellence of specific non-equimolar compositional spaces, which were validated by arc-melting systhesis of the alloys and their subsequent characterizations.
- Alkraidi, A. B. N., Mansoor, M., Boztemur, B., Gökçe, H., Kaya, F., Yıldırım, C., Derin, B., Ağaoğulları, D., & Öveçoğlu, M. L. (2024). Computational alloy design, synthesis, and characterization of WMoNbVCrx refractory high entropy alloy prepared by vacuum arc melting. Journal of Alloys and Compounds, 175510. https://doi.org/10.1016/j.jallcom.2024.175510
Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries
The next generation of sulfur-based batteries has become a prominent focus of research. This study introduces a detailed DFT calculations for the cell with carbon-doped ZnO/S as a potential cathode material through urea-assisted thermal decomposition of zinc acetate. Ultralong cycling stability is achieved after 500 cycles!
- Kiai, M. S., Aslfattahi, N., Mansoor, M., Karatas, D., Baydogan, N., Samylingam, L., Kadirgama, K., & Kok, C. K. (2025). Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries. Ionics. https://doi.org/10.1007/s11581-025-06416-9
Synergistic Overview and Perspectives of Two-Dimensional Heterostructures for Cathodes and Separators in Flexible Li–S Batteries
The best way to boost battery performance is by altering the electrode materials. The adoption of 2D material-based heterostructures has attracted significant attention for increasing electrochemical performance and preventing the shuttle effect. Therefore, a summary of the link between the specific properties of 2D material heterostructures and electrochemical performance is presented for the development of next-generation Li–S batteries.
- Kiai, M. S., Ponnada, S., Mansoor, M., Aslfattahi, N., & Naskar, S. (2023). Synergistic overview and perspectives of Two-Dimensional heterostructures for cathodes and separators in flexible Li–S batteries. Energy & Fuels, 37(15), 10827–10842. https://doi.org/10.1021/acs.energyfuels.3c01410
Challenging the frontiers of superparamagnetism through strain engineering: DFT investigation and co-precipitation synthesis of large aggregated Fe3O4 (magnetite) powder
Superparamagnetic magnetite (Fe3O4) has potential biomedical applications, but its synthesis can be challenging and costly. We present a simple and facile method for synthesizing superparamagnetic magnetite via the co-precipitation method. The pH and stabilizer concentration were optimized to obtain high purity Fe3O4 nanoparticles with superparamagnetic characteristics, despite having an aggregated morphology.
- Saraçoğlu, M., Mansoor, M., Bakırdöven, U., Arpalı, H., Gezici, U. O., & Timur, S. (2023). Challenging the frontiers of superparamagnetism through strain engineering: DFT investigation and co-precipitation synthesis of large aggregated Fe3O4 (magnetite) powder. Journal of Alloys and Compounds, 968, 171895. https://doi.org/10.1016/j.jallcom.2023.171895
Ti3C2Tx nanosheet@Cu/Fe-MOF separators for high-performance lithium–sulfur batteries: an experimental and density functional theory study.
Rapid capacity fading originating from the shuttle effect, insulating the S cathode and the dendrite formation on the Li anode restrict the practical applications of Li–S batteries. Herein, we suggest novel coatings on glass fiber separators to satisfy all high-performance Li–S battery requirements. A conductive Ti3C2Tx (MXene) nanosheet/Fe-MOF or Ti3C2Tx(MXene) nanosheet/Cu-MOF layer was coated on a glass fiber separator to act as a polysulfide trapping layer, which enhanced the performance!
- Kiai, M. S., Ponnada, S., Eroglu, O., Mansoor, M., Aslfattahi, N., Nguyen, V., Gadkari, S., & Sharma, R. K. (2024). Ti3C2Tx nanosheet@Cu/Fe-MOF separators for high-performance lithium–sulfur batteries: an experimental and density functional theory study. Dalton Transactions, 53(1), 82–92. https://doi.org/10.1039/d3dt03134a
Elucidating the dynamics of hydrogen embrittlement in duplex stainless steel
Tensile deformation during hydrogen absorption softens the austenite and ferrite phases, lowering the macroscopic yield point and fracture strain. In contrast, when hydrogen absorption precedes micro-tensile testing, it strengthens the microstructure, highlighting a complex dual response. Computational analyses showed hydrogen atoms are trapped at phase boundaries, increasing the ferrite phase's hardness but reducing the austenite phase's hardness!
- Şeşen, B. M., Mansoor, M., & Örnek, C. (2023). Elucidating the dynamics of hydrogen embrittlement in duplex stainless steel.Corrosion Science,225, 111549.https://doi.org/10.1016/j.corsci.2023.111549
NdB6 ceramic nanoparticles: first principles calculations, mechanochemical synthesis and strain engineering.
Here we demonstrate a significant concentration of boron vacancies in NdB6 can cause sufficient compression to result in loss of magnetism, gain in potentials for superplasticity and changes in color!
- Boztemur, B., Mansoor, M., Kaya, F., Huang, M., Tekoğlu, E., Öveçoğlu, M., Li, J., & Ağaoğulları, D. (2023b). NdB6 ceramic nanoparticles: first principles calculations, mechanochemical synthesis and strain engineering. Journal of Materials Research and Technology, 24, 5571–5587. https://doi.org/10.1016/j.jmrt.2023.04.165
Understanding passive film degradation and its effect on hydrogen embrittlement of super duplex stainless steel – Synchrotron X-ray and electrochemical measurements combined with CalPhaD and ab-initiocomputational studies
The passive film stability on stainless steel can be affected by hydrogen absorption and lead to microstructure embrittlement. This work shows that the absorption of hydrogen results in surface degradation due to oxide reduction and ionic defect generation within the passive film, which decomposes and eventually vanishes.
- Örnek, C., Zhang, F., Larsson, A., Mansoor, M., Harlow, G. S., Kroll, R., Carlà, F., Hussain, H., Engelberg, D. L., Derin, B., & Pan, J. (2023b). Understanding Passive Film Degradation and its Effect on Hydrogen Embrittlement of Super Duplex Stainless Steel – Synchrotron X-ray and Electrochemical Measurements combined with CalPhaD and ab-initio Computational Studies. Applied Surface Science, 628, 157364. https://doi.org/10.1016/j.apsusc.2023.157364
The causation of hydrogen embrittlement of duplex stainless steel: Phase instability of the austenite phase and ductile-to-brittle transition of the ferrite phase – Synergy between experiments and modelling
Various mechanisms have been proposed for hydrogen embrittlement of duplex stainless steel, but the causation of hydrogen-induced material degradation has remained unclear. This work shows that phase instability (decomposition) of the austenite phase and ductile-to-brittle transition of the ferrite phase precedes hydrogen embrittlement.
- Örnek, C., Mansoor, M., Larsson, A., Zhang, F., Harlow, G. S., Kroll, R., Carlà, F., Hussain, H., Derin, B., Kivisäkk, U., Engelberg, D. L., Lundgren, E., & Pan, J. (2023b). The causation of hydrogen embrittlement of duplex stainless steel: Phase instability of the austenite phase and ductile-to-brittle transition of the ferrite phase – Synergy between experiments and modelling. Corrosion Science, 217, 111140. https://doi.org/10.1016/j.corsci.2023.111140
Sustainable metal-organic framework co-engineered glass fiber separators for safer and longer cycle life of Li-S batteries
Most of the issues with making Li–S batteries are caused by the growth of Li dendrites and the movement of polysulfide. To solve both of these problems at the same time, this study describes the placement of Cu or Fe atoms on an ultrathinmetal organic framework (MOF) nanosheet-based glass fiber separator for making Li–S batteries that are safe and last a long time.
- Ponnada, S., Mansoor, M., Aslfattahi, N., Baydogan, N., Naskar, S., Sharma, R. K., & Kiai, M. S. (2023). Sustainable metal-organic framework co-engineered glass fiber separators for safer and longer cycle life of Li-S batteries. Journal of Alloys and Compounds, 941, 168962. https://doi.org/10.1016/j.jallcom.2023.168962
B4C Composites with a TiB2-C Core–Shell Microstructure Produced by Self-Propagating High-Temperature Synthesis-Assisted Spark Plasma Sintering
Square-shaped boron carbide ceramic composites have been produced by spark plasma sintering with the addition of titanium metal powder in the B4C matrix in order to initiate an in situ self-propagating high-temperature synthesis (SHS) of TiB2. The SHS reaction not only enhances many of the physical and mechanical properties of B4C, but also reduces the required sintering temperature!
- Şahin, F. Ç., Mansoor, M., Cengiz, M., Apak, B., Yanmaz, L., Balazsi, K., Fogarassy, Z., Derin, B., Göller, G., Yücel O. (2022). B4C Composites with TiB2-C Core-Shell Microstructure Produced by Self-Propagating High Temperature Synthesis Assisted Spark Plasma Sintering (SHS-SPS). The Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.2c06179
Integration of PDAAQ and Non-stoichiometric MgO as Host Cathode Materials for Lithium-Sulfur Batteries with Superior Cycle Stability: Density Functional Theory Calculations and Experimental Validations
This research describes how to increase the cycle life and performance of lithium-sulfur batteries by using highly conductive and lightweight cathode materials composed of poly(1,5-diaminoanthraquinone) (PDAAQ) and non-stoichiometric magnesium oxide nanoparticles (MgO).
- Kiai, M. S., Mansoor, M., Ponnada, S., Gorle, D. B., Aslfattahi, N., & Sharma, R. K. (2022). Integration of PDAAQ and Non-stoichiometric MgO as Host Cathode Materials for Lithium-Sulfur Batteries with Superior Cycle Stability: Density Functional Theory Calculations and Experimental Validations.Energy &Amp; Fuels,36(24), 15199–15209. https://doi.org/10.1021/acs.energyfuels.2c02981
First principles calculations and synthesis of multi-phase (HfTiWZr)B2 high entropy diboride ceramics: Microstructural, mechanical and thermal characterization
First principles calculations were conducted on (HfTiWZr)B2high entropy diboride (HEB) composition, which indicated a low formation energy and promising mechanical properties. The (HfTiWZr)B2 HEBs were synthesized from the constituent borides and elemental boron powders via high energy ball milling andspark plasma sintering.
- Kavak, S., Bayrak, K. G., Mansoor, M., Kaba, M., Ayas, E., Balcı-Çağıran, Z., Derin, B., Öveçoğlu, M. L., & Ağaoğulları, D. (2022b). First principles calculations and synthesis of multi-phase (HfTiWZr)B2 high entropy diboride ceramics: Microstructural, mechanical and thermal characterization. Journal of the European Ceramic Society. https://doi.org/10.1016/j.jeurceramsoc.2022.10.047
Boron-Doped NiCoCuMoMn High-Entropy Alloys for Enhanced Electrocatalytic Water Splitting: An Experimental and Computational Study
Here, we present the first demonstration of boron doping as a powerful nonmetal strategy to engineer high-entropy alloys for water splitting. Incorporating boron into NiCoCuMoMn HEAs drives a dramatic increase in the BCC phase fraction, refines crystallite sizes from the nanometer to subnanometer scale, and induces lattice distortions that create quasi-vacancy active sites.
- Mahdavi, H., Mansoor, M., Ergen, O., Ünal, U., & Jahangiri, H. (2025). Boron-Doped NiCoCuMoMn High-Entropy Alloys for Enhanced Electrocatalytic water splitting: An Experimental and Computational study. ACS Applied Energy Materials, 8(24), 17793–17804. https://doi.org/10.1021/acsaem.5c02722
Mapping strain at the atomic scale with PyNanospacing: An AI-assisted approach to TEM image processing and visualization
Creating critical contour maps for visualizing and interpreting lattice stresses in Transmission Electron Microscopy images remains a challenging task. This study introduces an open-source, AI-assisted application, developed entirely in Python, for processing TEM images to facilitate strain analysis through advanced visualization techniques.
- Sarsıl, M. A., Mansoor, M., Saraçoğlu, M., Timur, S., & Ergen, O. (2025). Mapping strain at the atomic scale with PyNanospacing: An AI-assisted approach to TEM image processing and visualization. Computer Physics Communications, 320, 109954. https://doi.org/10.1016/j.cpc.2025.109954
Sintered transparent polycrystalline ceramics: the next generation of fillers for clarity enhancement in corundum
The gemstone treatment community is actively in pursuit of better techniques for clarity enhancement in corundum. Given that application of pressure is a recent advancement in the heat treatment processes of natural sapphire, it is essential to explore the possibilities regarding different outcomes such treatments can have. In this perspective paper, we have briefly described how the application of pressure during heat treatments can lead to in-situ sintering of transparent polycrystalline ceramics within the fractures of corundum, which can result in clarity enhancement. Spinel-structure based fillers can be tailored to mimic corundum in terms of tribological, chemical, and optical properties.
- Mansoor, M., Mansoor, M., Mansoor, M., Themelis, T., & Çinar Şahin, F. (2021). Sintered transparent polycrystalline ceramics: the next generation of fillers for clarity enhancement in corundum. Synthesis and Sintering, 1(3), 183–188. https://doi.org/10.53063/synsint.2021.1342
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