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First-principles calculations of thermodynamic properties of Ni sulfides in the upper mantle
Physics and Chemistry of Minerals ( IF 1.4 ) Pub Date : 2021-08-04 , DOI: 10.1007/s00269-021-01155-5
Huiquan Tian 1, 2 , Shucheng Tan 1 , Shanqi Liu 3, 4 , Qiuyuan Zhang 3 , Yang Zhao 5 , Yongbing Li 5
Affiliation  

Nickel sulfides are common in nature, and have been found in mantle-related rocks and xenoliths. Their properties exhibit significant differences with silicates in density, conductivity, and elasticity, and may be responsible for the geophysical anomalies in the upper mantle. Whether there is a difference in thermodynamic properties between sulfides and silicates in the upper mantle is not yet known. In the present study, the thermodynamic properties of millerite (NiS), heazlewoodite (Ni3S2), and polydymite (Ni3S4)-violarite (FeNi2S4) series with Fe/(Fe + Ni) = 0, 1/6 and 2/6 are calculated using the first-principles methods together with the quasi-harmonic approximation. The thermodynamics properties of some sulfides, including equation of state, isothermal bulk modulus, thermal expansion coefficient, heat capacity, and entropy are consistent with the available previous calculated and experimental data. The effect of Fe content on the thermodynamic properties of polydymite are also investigated, which show that with the increase of substitution Fe for Ni, the bulk modulus increases while the coefficient of thermal expansion decreases. Our calculations show that the coefficient of thermal expansion of Ni sulfides are higher than that of olivine and pyroxenes, while the adiabatic bulk modulus of Ni sulfides are lower than that of forsterite.



中文翻译:

上地幔硫化镍热力学性质的第一性原理计算

硫化镍在自然界中很常见,并且已在与地幔相关的岩石和捕虏体中发现。它们的性质与硅酸盐在密度、电导率和弹性方面表现出显着差异,可能是造成上地幔地球物理异常的原因。目前尚不清楚上地幔中硫化物和硅酸盐之间的热力学性质是否存在差异。在本研究中,鏖矿 (NiS)、heazlewoodite (Ni 3 S 2 ) 和 Polydymite (Ni 3 S 4 )-紫堇石 (FeNi 2 S 4 )的热力学性质) 与 Fe/(Fe + Ni) = 0、1/6 和 2/6 的系列是使用第一性原理方法和准谐波近似计算的。一些硫化物的热力学性质,包括状态方程、等温体积模量、热膨胀系数、热容和熵,与先前可用的计算和实验数据一致。还研究了Fe含量对Polydymite热力学性能的影响,表明随着Fe对Ni的取代量增加,体积模量增加,而热膨胀系数降低。我们的计算表明,Ni 硫化物的热膨胀系数高于橄榄石和辉石,而 Ni 硫化物的绝热体积模量低于镁橄榄石。

更新日期:2021-08-10
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