Sun Xiao-Wei, Chen Meng-Ru, Dou Xi-Long, Li Ning, Wang Tong, Song Ting
School of Mechanical Engineering, Lanzhou Jiaotong University Lanzhou 730070 PR China
School of Mathematics and Physics, Lanzhou Jiaotong University Lanzhou 730070 PR China.
RSC Adv. 2024 Jan 3;14(2):1216-1228. doi: 10.1039/d3ra07464a. eCollection 2024 Jan 2.
The potential applications of IrP are promising due to its desirable hardness, but its fundamental properties are still not fully understood. In this study, we present a systematic investigation of IrP's structural, electronic, superconducting, optical, and thermodynamic properties of IrP under pressure. Our calculations show that IrP has a 3̄ structure at ambient pressure, which matches well with experimental data obtained from high-pressure synchrotron X-ray diffraction. As pressure increases, a transition from the 3̄ to the 4/ phase occurs at 103.4 GPa. The electronic structure and electron-phonon coupling reveal that the 3̄ and 4/ phases of IrP are superconducting materials with superconducting transition temperatures of 2.51 and 0.89 K at 0 and 200 GPa, respectively. The optical properties of IrP indicate that it has optical conductivity in the infrared, visible, and ultraviolet regions. Additionally, we observed that the reflectivity () of IrP is higher than 76% in the 25-35 eV energy range at different pressures, which suggests that it could be used as a reflective coating. We also explored the finite-temperature thermodynamic properties of IrP, including the Debye temperature, the first and second pressure derivatives of the isothermal bulk modulus, and the thermal expansion coefficient up to 2000 K using the quasi-harmonic Debye model. Our findings offer valuable insights for engineers to design better devices.
由于其理想的硬度，磷化铱（IrP）的潜在应用前景广阔，但其基本性质仍未得到充分理解。在本研究中，我们对磷化铱在压力下的结构、电子、超导、光学和热力学性质进行了系统研究。我们的计算表明，磷化铱在常压下具有三方（3̄）结构，这与高压同步辐射X射线衍射获得的实验数据吻合良好。随着压力增加，在103.4吉帕时会发生从三方（3̄）到四方（4/）相的转变。电子结构和电子-声子耦合表明，磷化铱的三方（3̄）相和四方（4/）相都是超导材料，在0吉帕和200吉帕时的超导转变温度分别为2.51开尔文和0.89开尔文。磷化铱的光学性质表明它在红外、可见光和紫外区域都有光导率。此外，我们观察到在不同压力下，磷化铱在25 - 35电子伏特能量范围内的反射率（）高于76%，这表明它可作为反射涂层。我们还使用准谐德拜模型探索了磷化铱在有限温度下的热力学性质，包括德拜温度、等温体积模量的一阶和二阶压力导数以及高达2000开尔文的热膨胀系数。我们的研究结果为工程师设计更好的器件提供了有价值的见解。
