Superior hardness and stiffness of diamond nanoparticles. (June 2020)

• Record Type: Journal Article
• Authors: Quandt, Alexander; Popov, Igor; Tománek, David
• Is Part Of: Carbon. Volume 162(2020)
• Page Start: 497
• Page End: 501
• Publication Date: 2020-06
• Subjects: ab initio -- Calculation -- Stability -- Hardness -- Nanoparticle -- DFT; Carbon -- Periodicals; Carbone -- Périodiques; Koolstof; Toepassingen; Electronic journals; 546.681
• DOI: 10.1016/j.carbon.2020.02.076
• Languages: English
• ISSNs: 0008-6223

Abstract

Abstract: We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations explain the observed hardness differences between different diamond surfaces and suggest bond stiffening in bare and hydrogenated fragments of cubic diamond and lonsdaleite. The increase in hardness and stiffness can be traced back to bond length reduction especially in bare nanoscale diamond clusters, a result of compression that is driven by the dominant role of the surface tension. Graphical abstract: Image 1