An ab initio study of the relative stabilities and equations of state of FeS polymorphs

Autor:	P. Martin, G. D. Price, L. Vočadlo
Rok vydání:	2001
Předmět:	010504 meteorology & atmospheric sciences Geochemistry and Petrology 010502 geochemistry & geophysics 01 natural sciences 0105 earth and related environmental sciences
Zdroj:	Mineralogical Magazine. 65:181-191
ISSN:	1471-8022 0026-461X
Popis:	An investigation into the relative stabilities and equations of state of stoichiometric FeS was conducted using first-principles pseudopotential calculations. These calculations were based on density functional theory and performed using ultrasoft Vanderbilt pseudopotentials within the generalized gradient approximation. We have identified four stable polymorphs of FeS along the 0 K isotherm as a function of pressure: troilite, an orthorhombic MnP-type structure, a monoclinic structure, and a CsCl-type structure. The calculated internal energy as a function of volume for each polymorph was fitted to 4th order logarithmic and 3rd order Birch-Murnaghan equations of state, yielding values for the bulk modulus, K, and its first and second derivatives with respect to pressure, K′ and K″. These equations of state may be used to characterize models of planetary cores.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::47c564d70961d1df0814c6e63b2ce238 https://doi.org/10.1180/002646101550217 Zobrazit plný text záznamu