Ulian Gianfranco, Valdrè Giovanni
Dipartimento di Scienze Biologiche, Geologiche e Ambientali, Centro di Ricerche Interdisciplinari di Biomineralogia, Cristallografia e Biomateriali, Università di Bologna "Alma Mater Studiorum" Piazza di Porta San Donato 1, 40126 Bologna, Italy.
Data Brief. 2020 Feb 8;29:105265. doi: 10.1016/j.dib.2020.105265. eCollection 2020 Apr.
This article reports a dataset on the thermodynamic and elastic properties of two important raw minerals exploited in georesources and ore mining. The presented data refers to two zinc sulphide polymorphs, namely zinc-blende (low-pressure polymorph, space group ) and rock-salt (high-pressure polymorph, space group ) [1], and of type-A carbonated apatite, [CAp, Ca(PO)CO, space group ] [2]. The data here reported were calculated from quantum mechanical simulations at the DFT/B3LYP level, all-electron Gaussian-type orbitals basis sets and from the analysis of the phonon properties of the zinc sulphide polymorphs and of type-A CAp by means of the quasi-harmonic approximation. In addition, a correction to take into account the effects of dispersive forces was considered to obtain the dataset of type-A carbonated apatite. This dataset, which was validated against experimental thermodynamic data reported in literature, has been employed to construct the phase diagram between the two zinc sulphide polymorphs and discuss their stability over the temperature and pressure range 0-800 K and 0-25 GPa. The thermodynamic and thermoelastic data of CAp were obtained between 0 and 600 K and 0-3 GPa, below the temperature of thermal decomposition of the mineral. The reported data can be of use in several application fields, for instance fundamental georesource exploration and exploitation, and also in applied mineralogy, geology, material science, and as a reference to assess the quality of other theoretical approaches. Furthermore, the data of type-A carbonated apatite could be useful for designing and processing new biomaterials with tailored properties.
本文报道了关于地球资源和矿石开采中两种重要原生矿物的热力学和弹性性质的数据集。所呈现的数据涉及两种硫化锌多晶型物，即闪锌矿（低压多晶型物，空间群 ）和岩盐（高压多晶型物，空间群 ）[1]，以及A型碳酸磷灰石[CAp，Ca(PO)CO，空间群 ] [2]。此处报道的数据是通过在DFT/B3LYP水平的量子力学模拟、全电子高斯型轨道基组，并借助准谐近似对硫化锌多晶型物和A型CAp的声子性质进行分析计算得出的。此外，为了获得A型碳酸磷灰石的数据集，考虑了一项用于考虑色散力影响的校正。该数据集已根据文献中报道的实验热力学数据进行了验证，并已用于构建两种硫化锌多晶型物之间的相图，并讨论它们在0 - 800 K和0 - 25 GPa温度和压力范围内的稳定性。CAp的热力学和热弹性数据是在0至600 K和0 - 3 GPa之间、低于该矿物热分解温度的条件下获得的。所报道的数据可用于多个应用领域，例如基础地球资源勘探与开发，以及应用矿物学、地质学、材料科学领域，还可作为评估其他理论方法质量的参考。此外，A型碳酸磷灰石的数据对于设计和加工具有定制特性的新型生物材料可能会有用。
