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• Abstract

  Computational modelling to enhance safety of operating nuclear power plants

  Mathew, J., Christopoulos, S., Chroneos, A., Parfitt, D. & Fitzpatrick, M., 13 Oct 2016.

  Research output: Contribution to conference › Abstract

• Defect Chemistry and Migration Processes in Disordered Oxides

  Kordatos, A., Kelaidis, N., Christopoulos, S., Parfitt, D. & Chroneos, A., Sep 2017.

  Research output: Contribution to conference › Abstract

  • chemistry
  • ionic diffusion
  • oxides
  • solid oxide fuel cells
  • defects

• Defect processes of Ti3AC2 MAX phases: Insights from atomistic modelling

  Kelaidis, N., Christopoulos, S., Parfitt, D., Fitzpatrick, M. & Chroneos, A., Sep 2017.

  Research output: Contribution to conference › Abstract

  • nuclear fuels
  • radioactive wastes
  • defects
  • operating temperature
  • transition metals

• Disordered Ionic Conductors

  Kordatos, A., Christopoulos, S., Fitzpatrick, M. & Chroneos, A., 8 Sep 2016.

  Research output: Contribution to conference › Abstract

  • conductors
  • solid oxide fuel cells
  • energy storage
  • electric power
  • electric batteries

• M3AlC2 MAX phases for nuclear applications

  Christopoulos, S., Fitzpatrick, M. & Chroneos, A., 6 Sep 2017.

  Research output: Contribution to conference › Abstract

  • Nuclear fuel cladding
  • Density functional theory
  • Transition metals
  • Defects
  • Radioactive wastes

• Stabilization of Zrn+1AlCn MAX Phases: Issues and Achievements

  Zapata-Solvas, E., Christopoulos, S., Fitzpatrick, M., Chroneos, A. & Lee, W. E., 23 Oct 2016.

  Research output: Contribution to conference › Abstract › peer-review

  Open Access

  • Nuclear reactors
  • Stabilization
  • Accidents
  • Phase stability
  • Zircaloy
• Article

  312 MAX Phases: Elastic Properties and Lithiation

  Filippatos, P. P., Hadi, M. A., Christopoulos, S., Kordatos, A., Kelaidis, N., Fitzpatrick, M., Vasilopoulou, M. & Chroneos, A., 8 Dec 2019, In: Materials. 12, 13 p., 4098.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Atoms
  • Density functional theory
  • elastic properties
  • Transition metals
  • Lithium
  8 Citations (Scopus)

  19 Downloads (Pure)

• A carbon-doped tantalum dioxyfluoride as a superior electron transport material for high performance organic optoelectronics

  Vasilopoulou, M., Mohd Yusoff, A. R. B., Kuganathan, N., Bao, X., Verykios, A., Polydorou, E., Armadorou, K-K., Soultati, A., Papadimitropoulos, G., Irfan Haider, M., Fakharuddin, A., C. Palilis, L., Kennou, S., Chroneos, A., Argitis, P. & Davazogloua, D., Apr 2020, In: Nano Energy. 70, 104508.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Electron Transport
  • Tantalum
  • Oxides
  • Optoelectronic devices
  • Carbon
  2 Citations (Scopus)

  3 Downloads (Pure)

• A Computational Study of Defects, Li-Ion Migration and Dopants in Li2ZnSiO4 Polymorphs

  Perera, D., Ganeshalingam, S., Kuganathan, N. & Chroneos, A., 27 Oct 2019, In: Crystals. 9, 11, 13 p., 563.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Polymorphism
  • Doping (additives)
  • Ions
  • Defects
  • Vacancies
  1 Citation (Scopus)

  5 Downloads (Pure)

• Activation volumes of oxygen self-diffusion in fluorite structured oxides

  Christopoulos, S-R. G., Kordatos, A., Cooper, M. W. D., Fitzpatrick, M. E. & Chroneos, A., 27 Oct 2016, In: Materials Research Express. 3, 10, 105504.

  Research output: Contribution to journal › Article › peer-review

  • Fluorspar
  • Oxides
  • Chemical activation
  • Oxygen
  • Molecular dynamics
  2 Citations (Scopus)

• A roadmap of strain in doped anatase TiO2

  Kelaidis, N., Kordatos, A., Christopoulos, S. & Chroneos, A., 24 Aug 2018, In: Scientific Reports. 8, 1, p. 1-8 8 p., 12790.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • anatase
  • tensile stress
  • titanium oxides
  • chromium
  • solar spectra
  13 Citations (Scopus)

  38 Downloads (Pure)

• A thermodynamic approach of self- and hetero-diffusion in GaAs: Connecting point defect parameters with bulk properties

  Saltas, V., Chroneos, A. & Vallianatos, F., 26 May 2016, In: RSC Advances. 58, 6, p. 53324-53330 7 p.

  Research output: Contribution to journal › Article

  Open Access

  File

  • gallium arsenide
  • Point defects
  • Chemical activation
  • Thermodynamics
  • Doping (additives)
  20 Citations (Scopus)

  26 Downloads (Pure)

• A thermodynamic approach to self-diffusion in silicon: Evidence of a single diffusion mechanism?

  Saltas, V., Chroneos, A. & Vallianatos, F., 15 Sep 2016, In: Materials Chemistry and Physics. 181, p. 204-208

  Research output: Contribution to journal › Article › peer-review

  • Silicon
  • Chemical activation
  • Thermodynamics
  • activation
  • Point defects
  17 Citations (Scopus)

• Atomic-scale studies of garnet-type Mg3Fe2Si3O12: Defect chemistry, diffusion and dopant properties

  Kuganathan, N. & Chroneos, A., 30 Jul 2020, In: Journal of Power Sources Advances. 3, 7 p., 100016.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • garnets
  • chemistry
  • defects
  • ions
  • structural stability
  4 Downloads (Pure)

• Atomic structure and electronic properties of hydrogenated X (=C, Si, Ge, and Sn) doped TiO2: A theoretical perspective

  Filippatos, P. P., Kelaidis, N., Vasilopoulou, M., Davazoglou, D. & Chroneos, A., 13 Nov 2020, In: AIP Advances. 10, 11, p. 115316-1 to 115316-11 11 p., 115316.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • anatase
  • atomic structure
  • hydrogenation
  • electronics
  • renewable energy
  2 Downloads (Pure)

• Atomistic Simulations of the Defect Chemistry and Self-Diffusion of Li-ion in LiAlO2

  Kuganathan, N., Dark, J., Sgourou, E. N., Panayiotatos, Y. & Chroneos, A., 27 Jul 2019, In: Energies. 12, 15, 10 p., 2895.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Atomistic Simulation
  • Self-diffusion
  • Chemistry
  • Defects
  • Ions
  3 Citations (Scopus)

  15 Downloads (Pure)

• Attempts to synthesise quaternary MAX phases (Zr,M)2AlC and Zr2(Al,A)C as a way to approach Zr2AlC

  Horlait, D., Grasso, S., Chroneos, A. & Lee, W. E., 9 Feb 2016, In: Materials Research Letters. 4, 3, p. 137-144

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Antimony
  47 Citations (Scopus)

  26 Downloads (Pure)

• Cadmium trapping by C₆₀ and B-, Si-, and N-doped C₆₀

  Kuganathan, N., Selvanantharajah, N., Iyngaran, P., Abiman, P. & Chroneos, A., 7 Feb 2019, In: Journal of Applied Physics. 125, 5, 10 p., 054302.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • heavy metals
  • cadmium
  • trapping
  • hazards
  • health
  3 Citations (Scopus)

  8 Downloads (Pure)

• Computer modeling investigation of MgV2O4 for Mg-ion batteries

  Kuganathan, N., Davazoglou, K. & Chroneos, A., 17 Jan 2020, In: Journal of Applied Physics. 127, 3, 10 p., 035106.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • electric batteries
  • defects
  • ions
  • vanadium
  • spinel
  1 Citation (Scopus)

  2 Downloads (Pure)

• Conductivity of YBCO ceramics in a wide range of temperatures and hafnium impurities concentrations

  Savich, S. V., Samoilov, A. V., Samsonik, A. L., Sukhov, V. N., Tiutierieva, K. V., Rusalovich, A. I., Vovk, R. V., Boynik, A. B. & Chroneos, A., 2016, In: Functional Materials. 23, 1, p. 21-26

  Research output: Contribution to journal › Article

  Open Access

  • Hafnium
  • Impurities
  • barium copper yttrium oxide
  • Temperature
  • Scattering

• Connecting point defect parameters with bulk properties to describe diffusion in solids

  Chroneos, A., Dec 2016, In: Applied Physics Reviews. 3, 4, 041304.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • point defects
  • geophysics
  • thermodynamics
  • fuel cells
  • materials science
  21 Citations (Scopus)

  33 Downloads (Pure)

• Controlling A-center concentration in silicon through isovalent doping: Mass action analysis

  Christopoulos, S., Parfitt, D. C., Sgourou, E. N., Londos, C. A., Vovk, R. V. & Chroneos, A., May 2016, In: Journal of Materials Science: Materials in Electronics. 27, 5, p. 4385-4391

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Silicon
  • Doping (additives)
  • Oxygen vacancies
  • silicon
  • Tin
  2 Citations (Scopus)

  35 Downloads (Pure)

• Defect, Diffusion and Dopant Properties of NaNiO2: Atomistic Simulation Study

  Kaushalya, R., Iyngaran, P., Kuganathan, N. & Chroneos, A., 12 Aug 2019, In: Energies. 12, 16, 10 p., 3094.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Atomistic Simulation
  • Doping (additives)
  • Defects
  • Vacancy
  • Simulation Study
  8 Citations (Scopus)

  11 Downloads (Pure)

• Defect, transport, and dopant properties of andradite garnet Ca3Fe2Si3O12

  Kuganathan, N., Ganeshalingam, S. & Chroneos, A., 1 Jul 2020, In: AIP Advances. 10, 7, 8 p., 075004.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • garnets
  • transport properties
  • defects
  • ions
  • electric batteries
  1 Citation (Scopus)

  4 Downloads (Pure)

• Defect Chemistry, Sodium Diffusion and Doping Behaviour in NaFeO2 Polymorphs as Cathode Materials for Na-Ion Batteries: A Computational Study

  Kuganathan, N., Kelaidis, N. & Chroneos, A., 4 Oct 2019, In: Materials. 12, 19, 14 p., 3243.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Sodium-ion batteries
  • Polymorphism
  • Doping (additives)
  • electric batteries
  • Sodium
  2 Citations (Scopus)

  12 Downloads (Pure)

• Defect Chemistry and Li-ion Diffusion in Li₂RuO₃

  Kuganathan, N., Kordatos, A. & Chroneos, A., 24 Jan 2019, In: Scientific Reports. 9, 1, 9 p., 550.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Lithium
  • Ions
  • Ion Exchange
  • Cations
  • Oxidation-Reduction
  18 Citations (Scopus)

  23 Downloads (Pure)

• Defect Chemistry and Na-Ion Diffusion in Na3Fe2(PO4)3 Cathode Material

  Kuganathan, N. & Chroneos, A., 25 Apr 2019, In: Materials. 12, 8, 10 p., 1348.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Vacancies
  • Cathodes
  • Ions
  • chemistry
  • Doping (additives)
  9 Citations (Scopus)

  7 Downloads (Pure)

• Defect pair formation in fluorine and nitrogen codoped TiO₂

  Kordatos, A., Kelaidis, N. & Chroneos, A., 28 Apr 2018, In: Journal of Applied Physics. 123, 16, 161510.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • titanium oxides
  • fluorine
  • nitrogen
  • defects
  • nitrogen oxides
  4 Citations (Scopus)

  34 Downloads (Pure)

• Defect process, dopant behaviour and Li ion mobility in the Li ₂ MnO ₃ cathode material

  Kuganathan, N., Sgourou, E. N., Panayiotatos, Y. & Chroneos, A., 7 Apr 2019, In: Energies. 12, 7, 11 p., 1329.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Doping (additives)
  • Defects
  • Cathodes
  • Ions
  • Lithium
  8 Citations (Scopus)

  11 Downloads (Pure)

• Defect process and lithium diffusion in Li₂TiO₃

  Kuganathan, N., Kordatos, A., Fitzpatrick, M. E., Vovk, R. V. & Chroneos, A., 1 Dec 2018, In: Solid State Ionics. 327, p. 93-98 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Vacancies
  • Lithium
  • lithium
  • Defects
  • defects
  26 Citations (Scopus)

• Defect processes in Li2ZrO3: insights from atomistic modelling

  Kordatos, A., Christopoulos, S-R. G., Kelaidis, N. & Chroneos, A., 26 Apr 2017, In: Journal of Materials Science: Materials in Electronics. (in press), p. (in press) 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • lithium zirconate
  • Doping (additives)
  • lithium
  • Defects
  • Binding energy
  3 Citations (Scopus)

  73 Downloads (Pure)

• Defect processes of M3AlC2 (M = V, Zr, Ta, Ti) MAX phases

  Christopoulos, S., Kelaidis, N. & Chroneos, A., Aug 2017, In: Solid State Communications. 261, p. 54-56 3 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Density functional theory
  • Transition metals
  • Defects
  • Thermooxidation
  • Oxidation resistance
  5 Citations (Scopus)

  43 Downloads (Pure)

• Defects, Diffusion, and Dopants in Li2Ti6O13: Atomistic Simulation Study

  Kuganathan, N., Ganeshalingam, S. & Chroneos, A., 4 Sep 2019, In: Materials. 12, 18, p. 1-11 11 p., 2851.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Doping (additives)
  • Defects
  • defects
  • Ions
  • Activation energy
  5 Citations (Scopus)

  34 Downloads (Pure)

• Defects, Diffusion and Dopants in Sillimanite

  Sukumar, R., Iyngaran, P., Kuganathan, N. & Chroneos, A., 29 Sep 2020, In: Minerals. 10, 10, p. 1-10 10 p., 857.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • sillimanite
  • Doping (additives)
  • Positive ions
  • defect
  • Ions
  10 Downloads (Pure)

• Defects, dopants and Li-ion diffusion in Li2SiO3

  Kuganathan, N., Tsoukalas, L. H. & Chroneos, A., 1 Jul 2019, In: Solid State Ionics. 335, p. 61-66 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Doping (additives)
  • Ions
  • lithium
  • Defects
  • Vacancies
  21 Citations (Scopus)

  16 Downloads (Pure)

• Defects, Dopants and Lithium Mobility in Li ₉ v ₃ (P ₂ O ₇ ) ₃ (PO ₄ ) ₂

  Kuganathan, N., Ganeshalingam, S. & Chroneos, A., 25 May 2018, In: Scientific Reports. 8, 1, 8140.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • lithium
  • defects
  • activation energy
  • lithium batteries
  • chemistry
  18 Citations (Scopus)

  15 Downloads (Pure)

• Defects, dopants and Mg diffusion in MgTiO3

  Kuganathan, N., Iyngaran, P., Vovk, R. & Chroneos, A., 13 Mar 2019, In: Scientific Reports. 9, 1, 9 p., 4394.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • defects
  • magnesium titanates
  • cations
  • wireless communication
  • energy
  25 Citations (Scopus)

  17 Downloads (Pure)

• Defects, Dopants and Sodium Mobility in Na₂MnSiO₄

  Kuganathan, N. & Chroneos, A., 1 Dec 2018, In: Scientific Reports. 8, 1, 7 p., 14669.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Sodium
  • Manganese
  • Cations
  • Electrodes
  • Ions
  21 Citations (Scopus)

  8 Downloads (Pure)

• Defects, Lithium Ion Diffusion and Trivalent Dopants in Li2MnO2

  Kuganathan, N., Ganeshalingam, S., Abiman, P. & Chroneos, A., 18 Feb 2019, In: Journal of Jaffna Science Association. 1, 1

  Research output: Contribution to journal › Article › peer-review

  • lithium
  • defects
  • ions
  • activation energy
  • lithium oxides
  3 Downloads (Pure)

• Defects, Lithium Mobility and Tetravalent Dopants in the Li3NbO4 Cathode Material

  Kuganathan, N., Kordatos, A., Kelaidis, N. & Chroneos, A., 18 Feb 2019, In: Scientific Reports. 9, 1, 8 p., 2192.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • electric batteries
  • lithium
  • cathodes
  • defects
  • ions
  15 Citations (Scopus)

  47 Downloads (Pure)

• Defects and Calcium Diffusion in Wollastonite

  Nimasha, S., Ganeshalingam, S., Kuganathan, N., Davazoglou, K. & Chroneos, A., 2 Nov 2020, In: chemistry. 2, 4, p. 937-946 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • calcium
  • defects
  • minerals
  • ions
  • interstitials
  3 Downloads (Pure)

• Defects and dopant properties of Li₃V₂(PO₄)₃

  Kuganathan, N. & Chroneos, A., 23 Jan 2019, In: Scientific Reports. 9, 1, 8 p., 333.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Lithium
  • polyanions
  • Ion Exchange
  • Phosphates
  • Electrodes
  22 Citations (Scopus)

  10 Downloads (Pure)

• Defects and Dopants in CaFeSi2O6: classical and DFT simulations

  Kuganathan, N. & Chroneos, A., 10 Mar 2020, In: Energies. 13, 5, 16 p., 1285.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Density functional theory
  • Density Functional
  • Calcium
  • Doping (additives)
  • Defects
  2 Citations (Scopus)

  6 Downloads (Pure)

• Defects and lithium migration in Li₂CuO₂

  Kordatos, A., Kuganathan, N., Kelaidis, N., Iyngaran, P. & Chroneos, A., 30 Apr 2018, In: Scientific Reports. 8, 1, 6754.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Lithium
  • Aluminum
  • Electrodes
  • Ions
  • Kinetics
  24 Citations (Scopus)

  25 Downloads (Pure)

• Detecting anomalies in time series data via a deep learning algorithm combining wavelets, neural networks and Hilbert transform

  Kanarachos, S., Christopoulos, S., Chroneos, A. & Fitzpatrick, M., Nov 2017, In: Expert Systems with Applications. 85, p. 292-304

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Deep learning
  • Time series
  • Learning algorithms
  • Neural networks
  • Anomaly detection
  52 Citations (Scopus)

  543 Downloads (Pure)

• Dinitrogen activation by zirconium dimer loaded C60

  Kuganathan, N., Fossati, P. C. M., Gkanas, E. & Chroneos, A., 31 May 2019, In: AIP Advances. 9, 5, 9 p., 055331.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Zirconium
  • Dimers
  • Molecules
  • dimers
  • Chemical activation
  4 Downloads (Pure)

• Effect of Hafnium Impurities on the Magnetoresistance of YBa2Cu3O7−δ

  Savich, S. V., Samoylov, A. V., Kamchatnaya, S. N., Goulatis, I. L., Vovk, R. V., Chroneos, A., Solovjov, A. L. & Omelchenko, L. V., 21 Nov 2016, In: Journal of Low Temperature Physics. (in press)

  Research output: Contribution to journal › Article

  Open Access

  File

  • barium copper yttrium oxide
  • Hafnium
  • Magnetoresistance
  • hafnium
  • Impurities
  1 Citation (Scopus)

  18 Downloads (Pure)

• Effect of longitudinal magnetic field on the excess conductivity of monodomain YBa2Cu3O7-δ single crystals

  Tiutierieva, K. V., Zavgorodnya, N. M., Dovgopolova, Y. V., Chernovol-Tkachenko, O. O., Vovk, R. V. & Chroneos, A., 2016, In: Functional Materials. 23, 2, p. 170-173

  Research output: Contribution to journal › Article

  Open Access

  • barium copper yttrium oxide
  • Single crystals
  • Magnetic fields
  • Temperature
  • Vortex flow

• Elastic behaviour and radiation tolerance in Nb-based 211 MAX phases

  Hadi, M. A., Christopoulos, S., Chroneos, A., Naqib, S. H. & Islam, A. K. M. A., Dec 2020, In: Materials Today Communications. 25, 101499.

  Research output: Contribution to journal › Article › peer-review

  • Radiation
  • Carbides
  • Density functional theory
  • Thermal shock
  • Anisotropy
  1 Citation (Scopus)

• Electronegativity and doping in Si1-xGex alloys

  Christopoulos, S., Kuganathan, N. & Chroneos, A., 4 May 2020, In: Scientific Reports. 10, 11 p., 7459.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • germanium alloys
  • silicon alloys
  • germanium
  • silicon
  • defects
  1 Citation (Scopus)

  11 Downloads (Pure)