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PhD student - joint with Prof. Gábor Csányi in the Engineering Department

Part of the Centre for Doctoral Training in Computational Methods for Materials Science

Education

  • Ba in Natural Sciences, University of Cambridge (07/2013)
  • M.Sci in Chemistry, University of Cambridge (07/2014)
  • M.Phil in Scientific Computing, University of Cambridge (09/2015)

Research Interests

  • Machine learned interatomic potentials for multi-species amorphous and metastable materials
  • Vibrational properties of materials from first principles simulations 
  • Structure searching 

 

Publications

Revealing the intrinsic nature of the mid-gap defects in amorphous Ge2Sb2Te5
K Konstantinou, FC Mocanu, T-H Lee, SR Elliott
– Nature Communications
(2019)
10,
3065
A first-principles study on the lattice thermal conductivity of irradiated glassy states of the Ge$_2$Sb$_2$Te$_5$ phase-change memory material
FC Mocanu, K Konstantinou, SR Elliott
(2019)
Multiscale Electrolyte Transport Simulations for Lithium Ion Batteries
F Hanke, N Modrow, R Akkermans, I Korotkin, F Mocanu, V Neufeld, M Veit
(2019)
Multiscale Electrolyte Transport Simulations for Lithium Ion Batteries
F Hanke, N Modrow, R Akkermans, I Korotkin, F Mocanu, V Neufeld, M Veit
(2019)
Ab initio computer simulations of non-equilibrium radiation-induced cascades in amorphous Ge
K Konstantinou, FC Mocanu, TH Lee, SR Elliott
– Journal of Physics Condensed Matter
(2018)
30,
455401
Modeling the Phase-Change Memory Material, Ge2Sb2Te5, with a Machine-Learned Interatomic Potential
FC Mocanu, K Konstantinou, TH Lee, N Bernstein, V Deringer, G Csanyi, S Elliott
– The journal of physical chemistry. B
(2018)
122,
8998
Origin of radiation tolerance in amorphous Ge2Sb2Te5 phase-change random-access memory material
K Konstantinou, TH Lee, FC Mocanu, SR Elliott
– Proceedings of the National Academy of Sciences
(2018)
115,
5353
Similarity Between Amorphous and Crystalline Phases: The Case of TiO
J Mavračić, FC Mocanu, VL Deringer, G Csányi, SR Elliott
– J Phys Chem Lett
(2018)
9,
2985