AB initio studies of cubic boron nitride bulk and surface properties

Newton Ooi, Yossy Catherine, James Adams

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Zincblende BN is also known as borazon, sphalerite-BN or β-BN, but will be referred to as c-BN in this text. It is the 2nd hardest material (49 GPa) after diamond with a melting point > 3000 K. It has the 2nd highest thermal conductivity after diamond and its thermal expansion coefficient is less than any other III-V compound or group IV element except diamond. It does not occur naturally, but can be produced via high temperature (+1000 K), high pressure (+2 GPa) synthesis, or using a deposition process such as chemical vapor deposition. Its properties make it desirable for use in cutting saws, drill tips, dies, coatings, diodes, heat conductors, and heat sinks [1,2,3,4]. Cubic BN has been studied by density functional theory (DFT) simulations and there is literature examining its bulk [5,6,7] and surface [8,9,10] properties. The preferred cleavage planes of c-BN are the {110} [11,12] but there are no experimental data of its surface energy or work function. We here obtained the surface structure, energy, and work function of the c-BN (110) using DFT calculations.

Original languageEnglish (US)
Title of host publicationMaterials Science and Technology 2005 - Proceedings of the Conference
Number of pages4
StatePublished - Dec 1 2005
EventMaterials Science and Technology 2005 Conference - Pittsburgh, PA, United States
Duration: Sep 25 2005Sep 28 2005

Publication series

NameMaterials Science and Technology
ISSN (Print)1546-2498


OtherMaterials Science and Technology 2005 Conference
Country/TerritoryUnited States
CityPittsburgh, PA


  • Boron nitride
  • Computer simulations
  • Surface relaxation and reconstruction

ASJC Scopus subject areas

  • Engineering(all)


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