Фазовые взаимоотношения в системе casio<sub>3</sub> до 100 гпа и 2500 k

Сагатова Д.Н.; Шацкий А.Ф.; Сагатов Н.Е.; Литасов К.Д.

doi:10.31857/S0016752521080070

Инд. авторы:	Сагатова Д.Н., Шацкий А.Ф., Сагатов Н.Е., Литасов К.Д.
Заглавие:	Фазовые взаимоотношения в системе casio₃ до 100 гпа и 2500 k
Библ. ссылка:	Сагатова Д.Н., Шацкий А.Ф., Сагатов Н.Е., Литасов К.Д. Фазовые взаимоотношения в системе casio₃ до 100 гпа и 2500 k // Геохимия. - 2021. - Т.66. - № 8. - С.745-755. - ISSN 0016-7525.
Внешние системы:	DOI: 10.31857/S0016752521080070; РИНЦ: 46120192;
Реферат:	rus: На основе теории функционала плотности с помощью метода решеточной динамики в квазигармоническом приближении впервые комплексно исследованы фазовые взаимоотношения в одной из ключевых петрологических систем, CaSiO₃, в интервале давлений 0–100 ГПа и температур 0–2500 K. Результаты исследований показали, что при атмосферном давлении и 0 K CaSiO₃ стабилен в структуре волластонита, который выше температуры 1250 K переходит в высокотемпературную модификацию псевдоволластонит. Выше давления 4 ГПа CaSiO₃ стабилизируется в структуре брейита. Линия фазового равновесия имеет отрицательный наклон к оси давления с dP/dT = –0.6 МПа/K. При 8 ГПа CaSiO₃ распадается на ассоциацию Ca₂SiO₄-ларнита и CaSi₂O₅ со структурой титанита. Линия фазового равновесия имеет положительный наклон к оси давления с dP/dT = 1.35 МПа/K. При давлении 13 ГПа Ca₂SiO₄-ларнит реагирует с CaSi₂O₅, образуя фазу с перовскитоподобной структурой – CaSiO₃-перовскит. Давление данного фазового перехода практически не зависит от температуры. В низкотемпературной области Ca-перовскит стабилен в тетрагональной модификации CaSi-O₃-I4/mcm. Выше 340 K при 13 ГПа Ca-перовскит стабилизируется в кубической модификации CaSiO₃-$Pm\bar {3}m.$ С увеличением давления до 100 ГПа, температура фазового перехода возрастает до 755 K. Также впервые рассчитаны термодинамические параметры для фаз волластонита, псевдоволластонита и CaSi₂O₅ со структурой титанита.
Ключевые слова:	квазигармоническое приближение; теория функционала плотности; мантия; ларнит; перовскит; брейит; волластонит;
Издано:	2021
Физ. характеристика:	с.745-755
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