Elasticity, hardness, and thermal properties of ZrBn (n=1, 2, 12). Issue 6 (1st May 2016)

• Record Type: Journal Article
• Authors: Chen, Zhi-Qian; Peng, Yu-Si; Hu, Meng; Li, Chun-Mei; Luo, Yan-Ting
• Is Part Of: Ceramics international. Volume 42:Issue 6(2016)
• Page Start: 6624
• Page End: 6631
• Publication Date: 2016-05-01
• Subjects: C. Hardness -- C. Thermal conductivity -- First-principles -- Elasticity -- Anisotropy; Ceramics -- Periodicals; Céramique industrielle -- Périodiques; Ceramics; Periodicals; Electronic journals; 666
• DOI: 10.1016/j.ceramint.2015.12.175
• Languages: English
• ISSNs: 0272-8842

Abstract

Abstract: Elasticity, hardness, and thermal conductivity of ZrBn ( n =1, 2, 12) were studied in this paper by using the first-principles calculations of plane wave ultra-soft pseudo-potential technology based on the density functional theory (DFT). Deep analysis of elasticity and anisotropy was carried out, indicating that ZrB and ZrB2 are soft (the most anisotropic) and superhard (the least anisotropic) respectively. The transverse wave speed ( V t ), longitudinal wave speed ( V l ) and the minimum thermal conductivity κ min (both Clark and Cahill model) were calculated. Our investigations show that ZrB is a good heat insulating material and a good lubricant, ZrB12 can be served as a good high-temperature-resistant material and superconducting material, and ZrB2 is a good wear-resistant material.