Determination of the local structure of boron carbide (B13C2) using the Pair Distribution Function method

The crystal structure of B13C2 remains consistent across different compositions, with the arrangement of boron and carbon atoms and the existence of vacancies contributing to its chemical disorder. The structural units consist of a 12-atom icosahedron connected to a 3-atom chain of C-B-C. Extensive efforts have been made to investigate how the atomic distributions of boron and carbon affect its properties, which are crucial for its technological applications (extraordinary hardness and high melting point). To investigate potential defects or local disorder, a PDF experiment is proposed. Based on the simulation for both an ideal unit cell and defective ones based on DFT method PDF can successfully reveal materials local structure. The synthesis of B13C2 has already been proven utilizing the SHS method.