Insights into the Fracture Nature of Hematite from First Principles DFT Calculations

Hongliang Zhang; Wei Sun; Xian Xie; Jianyong He; Chenyang Zhang

doi:10.1021/acsomega.2c06101

Insights into the Fracture Nature of Hematite from First Principles DFT Calculations

ACS Omega. 2023 Feb 21;8(9):8248-8255. doi: 10.1021/acsomega.2c06101. eCollection 2023 Mar 7.

Authors

Hongliang Zhang¹, Wei Sun¹, Xian Xie², Jianyong He¹, Chenyang Zhang^{1

2

3}

Affiliations

¹ School of Minerals Processing and Bioengineering, Central South University, Changsha410083, China.
² State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming650093, China.
³ Key Laboratory of Hunan Province for Comprehensive Utilization of Complex Copper-Lead Zinc Associated Metal Resources, Hunan Research Institute for Nonferrous Metals, Changsha410100, China.

Abstract

Hematite, as an important iron source, usually crystallizes in the structure of rhombohedral R3̅c in nature. To date, reports on the major exposed surface of hematite are still inconclusive. Herein, the fracture nature of hematite is studied by the density functional theory (DFT) method. The fracture surface morphology analysis predicts the fracture dominance of the (012) plane structurally. Besides, the lowest surface broken bond density (D _b) and the surface energy among all of the investigated surfaces also establish the exposure priority of the (012) surface. In addition, the (110) and (104) surfaces also show a strong fracture potential. In our proposed partition model, the exposure priority of (110) and (104) surfaces in region 2 with a lower surface energy and surface broken bond density is second only to the (012) surface. The other surfaces, except for the (012), (110), and (104) surfaces, are divided into region 3; here, the exposure of the surfaces located in this region is considered to be uncompetitive.