First-principles calculations of thermodynamic properties of Ni sulfides in the upper mantle

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 diff...

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Bibliographic Details
Published in:Physics and chemistry of minerals 2021-08, Vol.48 (8), Article 30
Main Authors: Tian, Huiquan, Liu, Shanqi, Zhang, Qiuyuan, Zhao, Yang, Tan, Shucheng, Li, Yongbing
Format: Article
Language:English
Subjects:
Anomalies
Approximation
Bulk modulus
Chemistry
Crystallography and Scattering Methods
Earth and Environmental Science
Earth science
Earth Sciences
Energy
Equations of state
First principles
Forsterite
Geochemistry
Heat
High temperature
Iron
Laboratories
Mathematical analysis
Mineral Resources
Mineralogy
Nickel
Nickel sulfide
Olivine
Original Paper
Phase transitions
Physics
Principles
Silicates
Sulfides
Thermal expansion
Thermodynamic properties
Upper mantle
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Summary: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 (Ni 3 S 2 ), and polydymite (Ni 3 S 4 )-violarite (FeNi 2 S 4 ) 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.
ISSN:0342-1791
1432-2021
DOI:10.1007/s00269-021-01155-5