Evolutionary algorithm based structure search and first-principles study of B12C3 polytypes

Pillai, Harikrishnan Gopalakrishna; Ajith, K M; Chandra, Sharat; Cheruvalath, Valsakumar Mundachali

doi:10.1016/j.jallcom.2016.11.040

Cited by 9 publications

(2 citation statements)

References 60 publications

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“…For ch, eq and po models, the gaps are 2.947 eV, 3.557 eV and 4.173 eV, respectively. As po B 4 C has insulating feature with broad indirect gaps of 4.173 eV, agreement well with 4.13 eV reported by Ektarawong et al [29], and the result of ch model is completely consistent with the previous results as 2.97 eV [47]. Pressure significantly affects the electrical properties of materials.…”

Section: Mechanical Propertiessupporting

confidence: 90%

Exploring configurations and properties of boron carbide by first principle

Liu

Kumar

et al. 2020

Mater. Res. Express

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Based on the first principle, the formation energy, phonon vibration, physical property of three common B 4 C models were extensively study. Through the calculation of thermodynamic formation energy, it is confirmed po model has the most stable energy configuration. Combined the simulated x-ray and experimental data, it is found that the experimental boron carbide is actually composed of a variety of configurations, the majority of which is po model. Via the analysis of phonon vibration, the highest phonon frequencies of the different configurations were identified as the result of stretching vibrations from the triatomic chain. The research of electrical properties of three B 4 C models clarify B 4 C is a semiconductor but will transform to conductor at specific high pressure. The calculation of the mechanical property states that B 4 C is hard material while the hardness will gradually decrease with pressure increases. Both the relationship of their electrical properties and mechanical properties with pressure illustrate that the po model has the fastest structural change and ch model has the slowest change.

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Section: Mechanical Propertiessupporting

confidence: 90%

Exploring configurations and properties of boron carbide by first principle

Liu

Kumar

et al. 2020

Mater. Res. Express

View full text Add to dashboard Cite

show abstract

“…Boron carbide (B 4 C) is a potential material for heavy duty wear applications, cutting tools, armor and neutron absorbers in various types of nuclear reactors (Pressurized water reactor, boiling water reactor, fast breeder reactor and high temperature reactors), due to its high melting point, hardness, wear resistance, moderate electrical and thermal conductivity, chemical stability, retention of strength at elevated temperatures and high neutron absorption cross-section for both thermal and fast neutrons [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15]. Important properties of boron carbide are listed in Table 1 [3,16].…”

Section: Introductionmentioning

confidence: 99%