Metallization of Magnesium Polyhydrides Under Pressure

التفاصيل البيبلوغرافية
العنوان: Metallization of Magnesium Polyhydrides Under Pressure
المؤلفون: Lonie, David C., Hooper, James, Altintas, Bahadir, Zurek, Eva
سنة النشر: 2013
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Materials Science
الوصف: Evolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure. MgH$_4$, MgH$_{12}$ and MgH$_{16}$ are found to be thermodynamically stable with respect to decomposition into MgH$_2$ and H$_2$ near 100 GPa, and all lie on the convex hull by 200 GPa. MgH$_4$ contains two H$^-$ anions and one H$_2$ molecule per Mg$^{2+}$ cation, whereas the hydrogenic sublattices of MgH$_{12}$ and MgH$_{16}$ are composed solely of H$_2^{\delta -}$ molecules. The high-hydrogen content stoichiometries have a large density of states at the Fermi level, and the $T_c$ of MgH$_{12}$ at 140 GPa is calculated to be nearly three times greater than that of the classic hydride, MgH$_2$, at 180 GPa.
نوع الوثيقة: Working Paper
DOI: 10.1103/PhysRevB.87.054107
URL الوصول: http://arxiv.org/abs/1301.4750
رقم الأكسشن: edsarx.1301.4750
قاعدة البيانات: arXiv
الوصف
DOI:10.1103/PhysRevB.87.054107