Zhang Hongliang, Sun Wei, Xie Xian, He Jianyong, Zhang Chenyang
School of Minerals Processing and Bioengineering, Central South University, Changsha410083, China.
State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming650093, China.
ACS Omega. 2023 Feb 21;8(9):8248-8255. doi: 10.1021/acsomega.2c06101. eCollection 2023 Mar 7.
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 ( ) 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.
赤铁矿作为一种重要的铁源，在自然界中通常以三方晶系R3̅c结构结晶。迄今为止，关于赤铁矿主要暴露面的报道尚无定论。在此，采用密度泛函理论（DFT）方法研究了赤铁矿的断裂性质。断口表面形貌分析从结构上预测了（012）面的断裂优势。此外，在所有研究表面中，（012）面的最低表面断键密度和表面能也确定了其暴露优先顺序。另外，（110）面和（104）面也显示出较强的断裂潜力。在我们提出的分区模型中，（110）面和（104）面在表面能和表面断键密度较低的区域2中的暴露优先顺序仅次于（012）面。除（012）、（110）和（104）面外的其他表面被划分为区域3；在此，位于该区域的表面的暴露被认为是缺乏竞争力的。
