Novel hard and unusual superconducting monoclinic phase of FeB2C2: An ab initio evolutionary study.

This study focuses on conducting an ab initio evolutionary investigation to search for stable polymorphs of iron diborocarbides with the formula FeB 2 C 2. We also examined other forms of C contents, including FeB 3 C and FeBC 3. Our findings reveal that the lowest energetic structure of FeB 2 C 2 is a semimetallic monoclinic phase with a space group (s.g.) of C2/m and a metastable metallic phase of FeB 2 C 2 is an orthorhombic structure with s.g. of Pmmm. In addition, structural and relative properties of FeB 3 C and FeBC 3 are performed and discussed to compare with FeB 2 C 2. All predicted structures are dynamically and elastically stable, verified without negative phonon frequency and Born criteria, respectively. We also analyzed the energetic stability through calculated cohesive and formation energies, which showed that C2/m- FeB 2 C 2 is stable at low pressure. Interestingly, the C2/m and Pmmm phases of FeB 2 C 2 are hard materials with Vickers hardness ( H v) of 22.40 and 27.52 GPa, respectively. Additionally, we examined the electron–phonon coupling of both FeB 2 C 2 phases. Unexpectedly, we found that the semimetallic C2/m- FeB 2 C 2 phase is a superconductor with a significant superconducting temperature ( T c) exceeding 6 K. These findings provide some novel results for the Fe–B–C system and pave the way for investigating other metal borocarbides and related ternary compounds. [ABSTRACT FROM AUTHOR]