Prediction of stable high-pressure structures of tantalum nitride TaN2 |
| |
| Affiliation: | 1. Department of Physics, University of Science and Technology Beijing, Beijing Engineering Research Center of Detection and Application for Weak Magnetic Field, Beijing, 100083, China;2. School of Automation, University of Science and Technology Beijing, Beijing, 100083, China;3. National Center for Electron Microscopy in Beijing, School of Materials Science and Engineering, Key Laboratory of Advanced Materials of Ministry of Education of China, State Key Laboratory of New Ceramics and Fine Processing, Tsinghua University, Beijing, 100084, China;1. School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China;2. Scholl of Naval Architecture & Ocean Engineering, Jiangsu Maritime Institute, Nanjing 211170, China;3. Zhejiang Provincial Key Laboratory for Cutting Tools, Taizhou Unniversity, Taizhou 318000, China;4. Primary School of Education, Chongqing Normal University, Chongqing 400700, China;5. Monash Centre for Additive Manufacturing (MCAM), Monash University, Clayton, VIC 3800, Australia;6. Jiangxi Province Engineering Research Center of Materials Surface Enhancing & Remanufacturing, School of Mechanical and Materials Engineering, Jiujiang University, Jiujiang 332005, China;1. College of Chemistry and Molecular Engineering, Qingdao University of Science & Technology, Qingdao 266042, China;2. School of Materials Science and Engineering, Qingdao University of Science & Technology, Qingdao 266042, China;1. State Key Laboratory of Coal Mine Disaster Dynamics and Control, College of Materials Science and Engineering, Chongqing University, Chongqing, 400044, China;2. Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm, 10044, Sweden;3. Chongqing Key Laboratory of Vanadium-Titanium Metallurgy and New Materials, Chongqing University, Chongqing, 400044, China;1. College of Elecrical & Information Engineering, Shaanxi University of Science & Technology, Xi’an, 710021, China;2. Department of Physics, Nanyang Normal University, Nanyang, 473061, China;3. Department of Physics and High Pressure Science and Engineering Center, University of Nevada, Las Vegas, NV, 89154, United States;1. School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031, China;2. School of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu, 610225, China;1. College of Physics, Beihua University, Jilin 132013, China;2. Department of Aeronautical Engineering Vocational Technology, Jilin University of Chemical Technology, Jilin 132102, China |
| |
| Abstract: | Structure searches based on a combination of first-principles calculations and a particle swarm optimization technique unravel two new stable high-pressure structures (C2/m and Cmce) for TaN2. The structural features, mechanical properties, formation enthalpies, electronic structure, and phase diagram of TaN2 are fully investigated. Being mechanically and dynamically stable, the two phases could be made metastable experimentally at ambient conditions. |
| |
| Keywords: | Particle swarm optimization First-principles Tantalum nitride Crystal structure High pressure |
| 本文献已被 万方数据 ScienceDirect 等数据库收录！ |
|
