First-Principles Study of the Elastic Properties of Nickel Sulfide Minerals under High Pressure

Qiuyuan Zhang,Yongbing Li,Shanqi Liu,Peipei Yang,Ye Tian

doi:10.3390/min10090737

Abstract

Nickel sulfide minerals, an important type of metal sulfides, are the major component of mantle sulfides. They are also one of the important windows for mantle partial melting, mantle metasomatism, and mantle fluid mineralization. The elasticity plays an important role in understanding the deformation and elastic wave propagation of minerals, and it is the key parameter for interpreting seismic wave velocity in terms of the composition of the Earth’s interior. Based on first-principles methods, the crystal structure, equation of state, elastic constants, elastic modulus, mechanical stability, elastic anisotropy, and elastic wave velocity of millerite (NiS), heazlewoodite (Ni3S2), and polydymite (Ni3S4) under high pressure are investigated. Our calculated results show that the crystal structures of these Ni sulfides are well predicted. These Ni sulfides are mechanically stable under the high pressure of the upper mantle. The elastic constants show different changing trends with increasing pressure. The bulk modulus of these Ni sulfides increases linearly with pressure, whereas shear modulus is less sensitive to pressure. The universal elastic anisotropic index AU also shows different changing trends with pressure. Furthermore, the elastic wave velocities of Ni sulfides are much lower than those of olivine and enstatite.

Highlights

Nickel is an important element of the Earth and an indispensable material in modern infrastructure and technology [1], which is widely utilized for aerospace, alloy manufacturing, mechanical manufacturing, permanent magnetic materials, and electroplating for its excellent physical and chemical properties [2]
Industrial applications mainly focused on semiconductors, such as rechargeable lithium batteries [6], supercapacitors [7], solar cells [8], and photocatalysts [9]
The role in deep circulation of material is mainly reflected in that Ni sulfides are closely related to the formation of magmatic Ni-Cu-PGE sulfide deposits [10]

Summary

Introduction

Nickel is an important element of the Earth and an indispensable material in modern infrastructure and technology [1], which is widely utilized for aerospace, alloy manufacturing, mechanical manufacturing, permanent magnetic materials, and electroplating for its excellent physical and chemical properties [2]. The world’s known Ni resources are abundant, and 40% of them are stored in magmatic sulfide deposits, where Ni sulfides are ubiquitous [3]. Millerite (NiS), heazlewoodite (Ni3 S2 ), and polydymite (Ni3 S4 ) are the main Ni sulfide minerals, which are thermodynamically stable and widespread in mantle peridotite [4,5]. Ni sulfides have received high attention due to their fundamental properties, their industrial applications, and their role in deep circulation of material. The role in deep circulation of material is mainly reflected in that Ni sulfides are closely related to the formation of magmatic Ni-Cu-PGE sulfide deposits [10]. Mantle sulfides are one of the important windows for mantle partial melting, mantle metasomatism, and mantle fluid mineralization [11,12]. Studying Ni sulfides in the mantle can make us understand

Methods

Results

Discussion

Conclusion