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Publication list



Under review

1. A. Manzoor, Y. Zhang and D. S. Aidhy, Factors affecting the vacancy formation energy in Fe70Ni10Cr20 random concentrated alloy, under review


2. G. Raj, H. Wahab, P. Johnson and D. S. Aidhy, Comprehensive analysis of electronic properties due to N, O, Be and B elements doped and adsorbed on graphene from DFT calculations, under review






46. (review) D. S. Aidhy and K. Rawat, Coupling between interfacial strain and oxygen vacancies at complex-oxide interfaces, Journal of Applied Physics 129, 171102 (2021) {link}


45. A. Manzoor, G. Arora, B. Jerome, N. Linton, B. Norman and D. S. Aidhy, Machine learning based methodology to predict point defect energetics in multi-principal element alloys, Frontiers in Materials 8, 129, (2021)


44. Y. Zhang, A. Manzoor, C. Jiang, D. S. Aidhy, and D. Schwen, A statistical approach for atomistic calculations of vacancy formation energy and chemical potentials in concentrated solid-solution alloys, Computational Materials Science 190, 110308, (2021) {link}


43. G. Arora, G. Bonny, N Castin, and D. S. Aidhy*, Effect of different point-defect energetics between Ni80Fe20 and Ni80Pd20 on the vacancy cluster formation from simulations, Materialia, 15, 100974, (2021) {link}


42. K. Rawat, D. D. Fong, and D. S. Aidhy*, Breaking atomic-level ordering via biaxial strain in functional oxides: A DFT study, Journal of Applied Physics 129, 095301, (2021) {link}




41. G. Arora and D. S Aidhy*, Predicting stacking fault energies in concentrated alloys using atomistic simulations and machine learning, Metals, 10, 1072 (2020) {link}


40. A.K. Gupta, G. Arora, D. S Aidhy and R. Sachan*, Sigma 3 twin boundaries in Gd2Ti2O7 pyrochlore: pathways for oxygen transport, ACS Nano, (2020) {link}


39. A. Manzoor and D. S Aidhy*, Predicting vibrational entropy of fcc solids uniquely from bond chemistry using machine learning, Materialia, 12, 100804, (2020) {link}




38. Arora G, Rawat K and Aidhy DS, Effect of atomic order/disorder on Cr segregation in Ni-Fe alloys, Journal of Applied Physics, 124, 115303 (2018) {link}


37. Bonny G, Chakraborty D, Pandey S, Manzoor A, Castin N, Phillpot SR, and Aidhy DS, Classical interatomic potential for quaternary Ni-Fe-Cr-Pd solid solution alloys, Modelling and Simulations in Materials Science and Engineering, 26, 065014, (2018) {link}


36. Manzoor A, Pandey P, Chakraborty D, Phillpot SR, and Aidhy DS, Entropy contributions to phase stability in binary random solid solutions, NPJ Computational Materials 4, 47 (2018) {link


35. Chakraborty D, Harms A, Ullah M, Weber W, and Aidhy DS, Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys, Computational Materials Science, 147, 194-203 (2018) {link}



34. Chakraborty D and Aidhy DS, Cr-induced fast vacancy cluster formation and high Ni diffusion in concentrated Ni-Fe-Cr alloys, Journal of Alloys and Compounds, 725, 449-460 (2017) {link}


33. Arora G and Aidhy DS, Segregation and binding energetics at grain boundaries in fluorite oxides, Journal of Materials Chemistry A, 5, 4026-4035, (2017) {link}


32. Sachan R, Cooper V, Liu B, Aidhy DS, Voas B, Lang M, Ou X, Trautman C, Xhang Y, Chisholm M, Weber W, Forging fast ion conducting nanochannels with swift heavy ions: the correlated role of local electronic and atomic structure, Journal of Physical Chemistry C, 121 (1), 975 (2017) {link}




31. Zhang Y, Jin K, Xue H, Lu C, Olsen R, Beland L, Ullah M, Zhao S, Bei H, Aidhy DS, Samolyuk G, Wang L, Caro M, Caro A, Stocks M, Larson B, Robertson I, Correa A, Weber W, Influence of Chemical Disorder on Energy Dissipation and Defect Evolution in Advanced Alloys, Journal of Materials Research, 31, 16, 2363 (2016) Invited Feature Article. (Summary of research activities at EDDE Center){link}


30. Aidhy DS, Oxygen diffusion in ThO2-CeO2 and ThO2-UO2 solid solutions from atomistic calculations, submitted Phys Chem Chem Phys (2016) {link}


29. Ullah M, Aidhy DS, Zhang Y and Weber WJ, Damage accumulation in ion irradiated Ni-based concentrated solid solution alloys, Acta Materialia, 109, 17 (2016) {link


28. Aidhy DS*, Zhang Y and Weber WJ, Formation and growth of stacking fault tetrahedra in Ni via vacancy aggregation mechanism, Scripta Materialia, 114, 137-141 (2016) {Link} 


27. Aidhy DS* and Weber WJ, Microstructure design for fast oxygen conduction, Journal of Materials Research, (2016) DOI: 10:1557/jmr.2015.327 Special Issue Review Article: Early Career Scholars in Materials Science {Link}




26. Aidhy DS*, Sachan R, Zarkadoula E, Pakarinen O, Chisholm M, Zhang Y and Weber WJ, Strained ring structure in irradiated Gd2Ti2O7 for fast-ion conduction, Nature Scientific Reports, 5, 16297 (2015) {Link}


25. Barabash R, Voit S, Aidhy DS, Lee S, Knight T, Sprouster D, Ecker L, Cation and vacancy in U1-yNdyO2-x­ alloys, Journal of Materials Research, 30, 3026-3040 (2015) Invited Feature Paper {Link}


24. Aidhy DS*, Lu C, Jin K, Bei H, Zhang Y, Wang L, Weber WJ, Point defect evolution in pure Ni, and NiFe & NiCr alloys from atomistic simulations and irradiation experiments, Acta Materialia, 99, 69 (2015) {Link}


23. Aidhy DS*, Liu B, Zhang Y and Weber WJ, Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations, Computational Materials Science, 99, 298-305 (2015) {Link}


22. Aidhy DS*, Zhang Y and Weber WJ, Radiation damage in cubic-ZrO2 and yttria-stabilized zirconia from molecular dynamics simulations, Scripta Materialia 98, 16-19 (2015) {Link}




21. Aidhy DS*, Liu B, Zhang Y and Weber WJ, Strain-induced phase and oxygen-vacancy stability in ionic interfaces from first-principles calculations, The Journal of Physical Chemistry C, 118, 30139 (2014) {Link}


20. Liu B, Aidhy DS, Zhang Y and Weber WJ, Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO2-UO2 solid solutions, Physical Chemistry Chemical Physics 16, 25461 (2014) {Link}


19. Aidhy DS*, Zhang Y and Weber WJ, (001) SrTiO3 | (001) MgO interface and oxygen-vacancy stability from first-principles calculations, ACS Applied Materials & Interfaces, 6, 17, 15536 (2014) {Link}


18. Zhang Y, Aidhy DS, Varga T, Moll S, Edmonson PD, Namavar F, Jin K, Ostrouchov CN, Weber WJ, The effect of electronic energy loss on irradiation-induced grain growth in nanocrystalline oxides, Physical Chemistry Chemical Physics 16, 17 8051 (2014) {Link}


17. Aidhy DS*, Zhang Y and Weber WJ, Strained ionic interfaces: Effect on oxygen diffusivity from atomistic simulations The Journal of Physical Chemistry C 118, 8 4207 (2014) {Link}


16. Aidhy DS*, Zhang Y and Weber WJ, A fast grain growth mechanism revealed in nanocrystalline ceramic oxides, Scripta Materialia 83, 9 (2014) {Link} 


15. Liu B, Xiao HY, Zhang Y, Aidhy DS, Weber WJ, Investigation of oxygen point defects in cubic ZrO2 by density functional theory, Computational Materials Science 92, 22 (2014) {Link} 


14. Miao Y, Aidhy DS, Chen W-Y, Mo K, Oaks A, Wolf D and Stubbins JF, The evolution mechanism of the dislocation loops in irradiated lanthanum doped cerium oxide, Journal of Nuclear Materials 445, 1 209 (2014) {Link}


13. Aidhy DS*, Zhang Y and Weber WJ, Impact of segregation energetics on oxygen conductivity at ionic grain boundaries, Journal of Materials Chemistry A 2, 6 1704 (2014) {Link}




12. Liu B, Xiao HY, Zhang Y, Aidhy DS, Weber WJ, Ab Initio molecular dynamics simulations of threshold displacement energies in SrTiO3, Journal of Physics: Condensed Matter 23, 48 485003 (2013) {Link}


11. Aidhy DS*, Zhang Y and Weber WJ, Stabilizing nanocrystalline grains in ceramic-oxides, Physical Chemistry Chemical Physics 15, 43 18915 (2013) {Link}


10. Aidhy DS* and Wolf D, On the self-healing response of ionic crystals to irradiation, Nuclear Technology 182, 2 138 (2013) {Link}




9. Aidhy DS, Wolf D and Anter El-Azab, Comparison of point-defect clustering in irradiated CeO2 and UO2: A unified view from molecular dynamics simulations and experiments, Scripta Materialia 65, 867 (2011) {Link}


8. Aidhy DS, Zhang Y and Wolverton C, Prediction of a Ca(BH4)(NH2) quaternary hydrogen storage compound from first-principles calculations, Physical Review B 84, 134103 (2011) {Link}


7. Aidhy DS* and Wolverton C, First-principles prediction of phase stability and crystal structures in Li-Zn and Na-Zn mixed-metal borohydrides, Physical Review B 83, 144111 (2011) {Link}




6. Aidhy DS, Sinnott SB, Wachsman ED and Phillpot SR, Effect of ionic polarizability on oxygen diffusion in d-Bi2O3 from atomistic simulation, Ionics 16, 4, 297-303 (2010) {Link}




5. Millett PC, Aidhy DS, Desai T, Phillpot SR and Wolf D. Grain-boundary source/sink behavior for point defects: an atomistic simulation study. International Journal of Materials Research 100, 4 (2009) {Link}


4. Aidhy DS, Millett PC, Wolf D, Phillpot SR and Huang H. Kinetically-driven point defect clustering in irradiated MgO by molecular-dynamics simulation, Scripta Materialia 60, 691 (2009) {Link}


3. Aidhy DS, Millett PC, Desai T, Wolf D, Phillpot SR. Kinetically evolving irradiation induced point defect clusters in UO2 by molecular dynamics simulation, Physical Review B 80, 104107 (2009) {Link}


2. Aidhy DS, Sinnott SB, Wachsman ED, Phillpot SR and Nino JC. Structure of d-Bi2O3 from density functional theory: a systematic crystallography analysis, Journal of Solid State Chemistry 182, 1222 (2009) {Link}




1. Aidhy DS, Nino JC, Sinnott SB, Wachsman ED and Phillpot SR. Structure of cubic bismuth oxide from simulation and crystallography, Journal of the American Ceramic Society 91 2349-2356 (2008) {Link}


*Corresponding author

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