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<p>Boron nitride (BN) is a versatile material that is made up of boron and nitrogen atoms in the stoichiometric ratio of 1:1. Despite its existence in multiple crystalline phases, the cubic phase (c-BN) is a superhard material that shares structural similarities with diamond. However, its hardness and brittleness are among its shortcomings for applications such as in thin-film coatings. Moreover, it is expensive to manufacture. This study set out to address the two shortcomings of c-BN by alloying it with aluminium (Al-BN), chromium (Cr-BN), and vanadium (V-BN). The study applied density functional theory within the generalized gradient approximation using <i>Quantum Espresso</i> code to model and perform structural, mechanical, and thermal characterization of the alloyed samples. The results showed that while addition of the alloying elements lowered most of the mechanical properties of the c-BN, V-BN turned out to be ductile, with much better thermal expansion coefficient, thermal conductivity, and Grüneisen parameter. These properties are ideal for applications where thermal management and adaptability to temperature changes are critical such as in thermal interface materials and substrates. However, its reduced mechanical properties should be addressed.</p>

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Improving the thermal conductivity and ductility of the cubic boron nitride through alloying via first principles approach

  • 期刊论文

  • 发表日期：

    2026年3月5日

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  • Nicholas O. Ongwen,
  • Adel Bandar Alruqi

摘要

Boron nitride (BN) is a versatile material that is made up of boron and nitrogen atoms in the stoichiometric ratio of 1:1. Despite its existence in multiple crystalline phases, the cubic phase (c-BN) is a superhard material that shares structural similarities with diamond. However, its hardness and brittleness are among its shortcomings for applications such as in thin-film coatings. Moreover, it is expensive to manufacture. This study set out to address the two shortcomings of c-BN by alloying it with aluminium (Al-BN), chromium (Cr-BN), and vanadium (V-BN). The study applied density functional theory within the generalized gradient approximation using Quantum Espresso code to model and perform structural, mechanical, and thermal characterization of the alloyed samples. The results showed that while addition of the alloying elements lowered most of the mechanical properties of the c-BN, V-BN turned out to be ductile, with much better thermal expansion coefficient, thermal conductivity, and Grüneisen parameter. These properties are ideal for applications where thermal management and adaptability to temperature changes are critical such as in thermal interface materials and substrates. However, its reduced mechanical properties should be addressed.