@article {Huang2022,
	title = {Nitrogen Speciation in Silicate Melts at Mantle Conditions From Ab Initio Simulations},
	journal = {Geophysical Research Letters},
	volume = {49},
	number = {7},
	year = {2022},
	month = {apr},
	abstract = {Nitrogen (N) is a major ingredient of the atmosphere, but a trace component in the silicate Earth. Its initial inventory in these reservoirs during Earth\&$\#$039;s early differentiation requires knowledge of N speciation in magmas, for example, whether it outgasses as N 2 or is sequestered in silicate melts as N 3- , which remains largely unconstrained over the entire mantle regime. Here we examine N species in anhydrous and hydrous pyrolitic melts at varying P-T-redox conditions by ab-initio calculations, and find N-N bonding under oxidizing conditions from ambient to lower mantle pressures. Under reducing conditions, N interacts with the silicate network or forms N-H bonds, depending on the availability of hydrogen. Redox control of N speciation is demonstrated valid over a P-T space encompassing probable magma ocean depths. Finally, if the Earth accreted from increasingly oxidized materials toward the end of its accretion, an N-enriched secondary atmosphere might be produced and persist until later impacts.},
	keywords = {ab initio, atmosphere, fugacity, high pressure, magma ocean, nitrogen speciation, oxygen},
	issn = {0094-8276},
	doi = {10.1029/2021GL095546},
	url = {https://agupubs.onlinelibrary.wiley.com/doi/10.1029/2021GL095546},
	author = {D. Huang and Brodholt, J. and Sossi, P. and Y. Li and Murakami, M.}
}
