Prediction of stable high-pressure structures of tantalum nitride TaN2
来源期刊：JOURNAL OF MATERIALS SCIENCE TECHNOLOG2019年第10期
论文作者：Wandong Xing Zijie Wei Rong Yu Fanyan Meng
文章页码：2297 - 2304
摘 要：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 Ta N2. The structural features, mechanical properties, formation enthalpies, electronic structure, and phase diagram of Ta N2 are fully investigated. Being mechanically and dynamically stable, the two phases could be made metastable experimentally at ambient conditions.
Wandong Xing1,2，Zijie Wei3，Rong Yu2，Fanyan Meng1
1. Department of Physics, University of Science and Technology Beijing, Beijing Engineering Research Center of Detection and Application for Weak Magnetic Field2. 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 University3. School of Automation, University of Science and Technology Beijing
摘 要：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 Ta N2. The structural features, mechanical properties, formation enthalpies, electronic structure, and phase diagram of Ta N2 are fully investigated. Being mechanically and dynamically stable, the two phases could be made metastable experimentally at ambient conditions.
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