Ab Initio Calculations of Phase Stability in the N–H System at Pressures up to 1.5 TPa
Litasov K.D. Brazhkin V.V. Sagatov N.E. Inerbaev T.M.
December 2025Pleiades Publishing
JETP Letters
2025#122Issue 12824 - 830 pp.
The stability of compounds in the N–H system at 0 K to pressures of 1.5 TPa has been calculated. The evolutionary search for stable structures in the USPEX program has been carried out using the PBEsol + vdW method within the density functional theory. New stable structures in the NH and N3H10 compounds have been discovered and the boundaries of phase transitions in the N3H7, NH3, and NH4 compounds have been refined. At a maximum pressure of 1.5 TPa, stable phases are NH with the P4122 and P4322 structures and NH4 with the C2/c structure. The obtained data can be used for the subsequent calculation of the equations of state of the phases of the N–H system, which is important for planetary physics.
Text of the article Перейти на текст статьи
Vereshchagin Institute of High Pressure Physics, Russian Academy of Sciences, Troitsk, Moscow, 108840, Russian Federation
L.N. Gumilyov Eurasian National University, Astana, 010008, Kazakhstan
Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Moscow, 119991, Russian Federation
Vereshchagin Institute of High Pressure Physics
L.N. Gumilyov Eurasian National University
Vernadsky Institute of Geochemistry and Analytical Chemistry
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026