Molecular-dynamics-based characterization and comparison of the radiation damage properties of three polytypes of cubic BC3


Boron (\(\mathrm{B}^{10}\))-based materials such as boron carbide (\(\mathrm{B}_4\mathrm{C}\)) are used in control rods of the nuclear reactors because of their high neutron capture cross section and resistance to thermal and chemical degradation. There is an interest to consider other materials that may serve this purpose. In particular, boron-doped diamonds are prospective candidates as they are known to have excellent mechanical strength. In this work, molecular dynamics (MD) simulations are used to characterize and compare the basic radiation damage properties of boron-doped diamond with the stoichiometric formula \(\mathrm{BC}_3\). Only cubic structures of \(\mathrm{BC}_3\) were considered since the experimentally synthesized structure (as per existing literature) was cubic. The basic radiation damage properties compared include threshold displacement energy, primary damage and defect cluster analysis. In addition, the propensity of the material to amorphize under radiation (RIA – radiation-induced amorphization) was also analysed. It was found that the three materials had very similar threshold displacement energies and hence responded to radiation damage in an identical manner. Furthermore, it was seen that none of them were as favourable as the commonly used \(\mathrm{B}_4\mathrm{C}\), as all of them amorphized at lower doses. Consequently, it is concluded that \(\mathrm{BC}_3\), while having excellent mechanical properties, may not have good radiation resistance.

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Radiation-induced amorphization


Molecular dynamics


Primary Knock on Atom





\(\mathrm{BC}_3\) :

A type of boron-doped diamond

c-\(\mathrm{BC}_3\) :

Cubic polytype of \(\mathrm{BC}_3\)

\(\mathrm{B}_4\mathrm{C}\) :

Boron carbide


Silicon carbide

\(E_d\) :

Threshold displacement energy

\(\alpha \) :

Linear coefficient of thermal expansion


Dose to amorphization

\(V_B\) :

Boron vacancy

\(V_C\) :

Carbon vacancy

\(B_i\) :

Boron interstitial

\(\mathrm{C}_i\) :

Carbon interstitial

\(B_C\) :

Boron antisite

\(\mathrm{C}_B\) :

Carbon antisite


Displacement Per Atom


Radial Distribution Function


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Authors are grateful to the computing facility at P G Senapathy Center for Computing Resource, IIT Madras. The computations were done in Virgo super cluster.

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Correspondence to Narasimhan Swaminathan.

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Kishor, E., Swaminathan, N. Molecular-dynamics-based characterization and comparison of the radiation damage properties of three polytypes of cubic BC3. Sādhanā 45, 161 (2020).

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  • Molecular dynamics
  • boron-doped diamond
  • threshold displacement energy
  • point defects
  • dose to amorphization