The phase transition of zinc sulfide (ZnS) from Zinc-blende (ZB) to a rocksalt (RS) structure and the elastic, thermodynamic properties of the two structures under high temperature and pressure are investigated by first-principles study based on the pseudo-potential plane-wave density functional theory (DFT) combined with the quasi-harmonic Debye model. The lattice constant a0, bulk modulus B and the pressure derivative of bulk modulus B’ of the two structures are calculated. The results are in good agreement with experimental results and the other theoretical data. From the energy–volume curve, enthalpy equal principle and mechanical stability criterion, the transition pressures from the ZB to the RS structure are 16.83, 16.96 and 16.61 GPa, respectively. The three results and the experimental values 14.7–18.1, 16 GPa are very close to each other. Then the elastic properties are also calculated under the pressure ranging from 0 to 30 GPa. Finally, through the quasi-harmonic Debye model, the thermodynamic properties dependence of temperature and pressure in the ranges between 0–1600 K and 0–30 GPa are obtained successfully.

中文翻译：

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基于第一性原理计算的 ZnS 的结构、相变以及弹性和热力学性质

采用第一性原理研究了硫化锌（ZnS）从闪锌矿（ZB）到岩盐（RS）结构的相变以及两种结构在高温高压下的弹性、热力学性质。势平面波密度泛函理论（DFT）结合准谐波德拜模型。晶格常数一种0, 体积模量乙和体积模量的压力导数乙' 计算两个结构。结果与实验结果和其他理论数据吻合良好。从能量-体积曲线、焓等原理和机械稳定性判据来看，ZB 结构到 RS 结构的过渡压力分别为 16.83、16.96 和 16.61 GPa。这三个结果与实验值 14.7–18.1、16 GPa 非常接近。然后还计算了在 0 到 30 GPa 的压力下的弹性性能。最后，通过准谐波德拜模型，成功地获得了在0~1600 K和0~30 GPa范围内温度和压力的热力学性质依赖性。