Insight into the vacancy effects on mechanical and electronic properties of Tantalum Silicide |
| |
| Affiliation: | 1. Institute of Solid State Physics Russian Academy of Sciences (ISSP RAS), Chernogolovka, Moscow District, 2 Academician Ossipyan str., 142432, Russia;2. Institute of Experimental Mineralogy Russian Academy of Sciences (IEM RAS), Chernogolovka, Moscow District, 4 Academician Ossipyan str., 142432, Russia;1. School of Material Science and Engineering, State Key Lab of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu, 610500, China;2. State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals, Kunming, 650106, China;1. School of Science, Shenyang University of Technology, Shenyang, 110870, China;2. School of Information Science and Engineering, Shenyang University of Technology, Shenyang, 110870, China;3. School of Materials Science and Engineering, Shenyang University of Technology, Shenyang, 110870, China;1. College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China;2. School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, People’s Republic of China;3. College of Material Science and Engineering, Guilin University of Technology, Guilin 541004, China;1. School of Science, Shenyang University of Technology, Shenyang, 110870, China;2. School of Information Science and Engineering, Shenyang University of Technology, Shenyang, 110870, China;3. School of Materials Science and Engineering, Shenyang University of Technology, Shenyang, 110870, China |
| |
| Abstract: | The effects of the vacancies on the structural stability, elastic constants, elastic moduli, brittle-to-ductile transition and electronic properties of Tantalum Silicide (TaSi2) are investigated in detail by first-principles calculations. The values of vacancy formation energy confirm that the perfect TaSi2 and TaSi2 with different atomic vacancies can exhibit the structural stability at ground state. It is found that Ta atom vacancies are more stable than Si atom vacancies in TaSi2 with vacancies. The elastic constants and elastic moduli describe the mechanical behavior for TaSi2 and TaSi2 with vacancies. The different atomic vacancies weaken the elastic stiffness for TaSi2. But the values of B/G confirm that the brittle-to-ductile transition occurs with different atomic vacancies for TaSi2. Although these vacancies make the shear and volume deformation resistance of TaSi2 weaker, they obviously improve the brittle behavior of TaSi2. The difference charge density and electronic structures are calculated to discuss and analyze the structural stability and mechanical properties for the perfect TaSi2 and TaSi2 with vacancies. |
| |
| Keywords: | Tantalum silicide Vacancy defects Mechanical properties First-principles calculations |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
