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Materials Computation & Data Science (MCDC) Group




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Machine Learning

machine learning compilation


Point defect energies (figure #1)

Vibrational entropy (figure #2)

Specific heat

Thermal expansion

Elastic constants

Grain boundary mobilities

   machine learning plot 1
machine learning plot 2

High entropy alloys

high entropy alloys 1
          Point defect energies
  • DFT is used to calculate point defect formation, migration and binding energies in        HEAs.
  • This data is coupled with machine learning models to predict defect energies in            unexplored HEAs.
  • Materials: Ni-based HEAs, Fe-Ni-Cr alloys
          Stacking faults & deformation
  • Atomistics simulations are used to predict stacking fault energies (SFEs) in HEAs.
  • This data is coupled with machine learning is to predict SFEs in unexplored HEAs.
  • Materials: Ni-based HEAs
          Radiation damage in HEAs
  • Molecular dynamics simulations are used to understand radiation damage in alloys.
  • Underlying mechanisms of formation of clusters such as stacking fault tetrahedra, voids and dislocation loops are elucidated.
  • The role of alloy composition on radiation tolerance is elucidated.
          Vibrational entropy
  • Contributions of vibrational, electronic and configurational entropies to phase stability of alloys.
  • DFT is used to calculated phonons in HEAs.

functional oxides

functional oxides logo


  • DFT is used to calculated the effect of interfacial strain on phase stability of LaNiOx.
  • Strain is used to stabilize metastable structures.
  • Figure on the right shows that different structures are stable at different interfacial strains.
  • These structures have different functional properties. Consequently, strain allows leveraging different properties in the same material.
kanishk research figure

2-d materials

2-d materials logo


  • DFT is used to calculate electronic structure of doped graphene.
  • Effects of N, O, Be and B doping and adsorption on electronic properties is calculated.

2-d materials figure 2

Other projects

       microstructure properties

        Microstructure properties

  • Molecular dynamics simulations are used to predict grain boundary properties.
  • Grain boundary energies, gran boundary diffusivity and impurity segregation energies are calculated in complex alloys.


       Electronic structure of UN

  • DFT + U calculations are used to predict ground state of UN.
  • Point defect energies are calculated in UN.


       Matrix-precipitate interfaces

  • DFT is used to calculate sink strength of interfaces.
  • NiCu | NiFeCoCr interface acts as sink for vacancies and interstitials.

Previous Research

Strain-Induced Interfacial Phase Transition

Strain induced phase transition

Aidhy DS et al., Fast ion conductivity in strained defect-fluorite structure created by ion tracks in Gd2Ti2O7, Nature Scientific Reports, 5, 16297 (2015)


Fast-Ion Conductivity in Interfacial and Nanocrystalline Materials

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)

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)

Fast-ion conductivity

Grain Growth in Nanocrystalline Ceramics Oxides

Grain growth

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

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

Microstructure Design

Aidhy DS and Weber WJ, Microstructure Design For Fast Oxygen Conduction, Journal of Materials Research, (2016)

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)

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, In Pres

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 (2015)

Microstructure design

Radiation damage in nuclear materials

Radiation damage

Aidhy DS, Lu C, Jin Ke, Bei H, Zhang Y, Wang L, Weber W, Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments, Acta Materialia, 99, 69-76 (2015)

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)

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

Aidhy DS*, Zhang Y and Weber WJ, Radiation damage in cubic-ZrO2 and YSZ from molecular dynamics simulations, Scripta Materialia, (2014)

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