Electronic, Tensile, and Sliding Characteristics of the C/Ti Interface: A First-Principles Study

Silong Zhang; Lixiang Rao; Wei Shao; Qizhen He; Xiaolei Xing; Yefei Zhou; Qingxiang Yang

doi:10.1021/acs.langmuir.2c02127

Electronic, Tensile, and Sliding Characteristics of the C/Ti Interface: A First-Principles Study

Langmuir. 2022 Dec 13;38(49):15113-15120. doi: 10.1021/acs.langmuir.2c02127. Epub 2022 Nov 28.

Authors

Silong Zhang¹, Lixiang Rao¹, Wei Shao¹, Qizhen He¹, Xiaolei Xing², Yefei Zhou², Qingxiang Yang¹

Affiliations

¹ State Key Lab of Metastable Materials Science & Technology, Hebei Key Lab for Optimizing Metal Product Technology and Performance, College of Materials Science & Engineering, Yanshan University, Qinhuangdao066004, P. R. China.
² College of Mechanical Engineering, Yanshan University, Qinhuangdao066004, P.R. China.

PMID: 36441869
DOI: 10.1021/acs.langmuir.2c02127

Abstract

In this paper, according to the C(111) surface and Ti(112̅0) surface relative positions, three stacking interface models were constructed by the first-principles method, and they were defined as 1st-C(111)/Ti(112̅0), 2nd-C(111)/Ti(112̅0), and 4th-C(111)/Ti(112̅0), respectively. After calculation, the work of interfacial adhesion of the 1st-C(111)/Ti(112̅0), 2nd-C(111)/Ti(112̅0), and 4th-C(111)/Ti(112̅0) interface models is found to be 9.689, 10.246, and 9.714 J/m², respectively, and their interface energies are observed to be 1.064, 0.507, and 1.039 J/m², respectively. Moreover, the electronic characteristics of C(111)/Ti(112̅0) interfaces are dominated by polar covalent bonds, supplemented by certain metallicity. When the strain reaches 13, 15, and 12%, respectively, the maximum tensile stress values of 1st-C(111)/Ti(112̅0), 2nd-C(111)/Ti(112̅0), and 4th-C(111)/Ti(112̅0) interface models are observed to be 16.207, 19.183, and 17.393 GPa, respectively. After all C(111)/Ti(112̅0) interfaces fracture under tension, the Ti atoms of the Ti(112̅0) surface are transferred to the C(111) surface, indicating that the strength of Ti-C bonds at the interface is higher than the strength of Ti-Ti bonds inside the Ti(112̅0) surface. The maximum value of the sliding potential energy surface is 1.709 J/m²; the maximum value of the potential energy curve is 0.445 J/m²; and the ideal shear strength of the C(111)/Ti(112̅0) interface is 0.386 GPa. In summary, the interfacial adhesion property of the 2nd-C(111)/Ti(112̅0) interface is better than those of 1st-C(111)/Ti(112̅0) and 4th-C(111)/Ti(112̅0) interfaces.