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Extreme incompressibility and hardness of Re-N system
Physica Scripta ( IF 2.6 ) Pub Date : 2020-07-28 , DOI: 10.1088/1402-4896/aba6a9
A Zaoui 1 , M Ferhat 2
Affiliation  

Synthesized hexagonal phases, Re 3 N and Re 2 N, have always been considered to be the ground-state structures of ruthenium-nitrides systems, whereas theoretical studies proposed cubic ( F -43m), tetragonal ( P 4 2 /mnm), orthorhombic ( P bca, P bcn), hexagonal ( P -6m2, P 6 3 /mmc), and monoclinc ( C 2/m) crystal phases as the stable ground state structure of Re-N systems. However, the present state-of-the-art evolutionary technique combined with first-principles theory calculations revealed that cubic P m-3m ReN is the real ground-state-phase of ReN systems under ambient conditions. The proposed cubic-ReN is found thermodynamically, mechanically and dynamically stable. The present study evinces that ReN has huge elastic constants C 11 (∼830 GPa), large bulk (∼415 GPa), and shear modulus (∼222 GPa). Theoretical Vickers hardness is estimated to be ∼20 GPa and thus support that ReN is ...

中文翻译:

Re-N系统的极高不可压缩性和硬度

合成的六方相Re 3 N和Re 2 N一直被认为是氮化钌体系的基态结构,而理论研究则提出立方(F -43m),四方(P 4 2 / mnm)或正交晶(P bca,P bcn),六角形(P -6m2,P 6 3 / mmc)和单斜晶(C 2 / m)晶体相是Re-N系统的稳定基态结构。但是,目前的先进进化技术与第一性原理理论计算相结合,揭示了立方P m-3m ReN是环境条件下ReN系统的真实基态相。发现所提出的立方-ReN具有热力学,机械和动态稳定性。本研究表明,ReN具有巨大的弹性常数C 11(〜830 GPa),大体积(〜415 GPa)和剪切模量(〜222 GPa)。
更新日期:2020-07-29
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