First-Principles Determination of the Structure of Magnesium Borohydride
Xiang‐Feng ZhouSchool of Physics and Key Laboratory of Weak-Light Nonlinear Photonics, Nankai University, Tianjin 300071, China. [email protected]Artem R. OganovDepartment of Geosciences, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USAGuang‐Rui QianDepartment of Geosciences, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USAQiang ZhuDepartment of Geosciences, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USA
2012en
ABI
Аннотация
The energy landscape of Mg(BH(4))(2) under pressure is explored by ab initio evolutionary calculations. Two new tetragonal structures, with space groups P4 and I4(1)/acd, are predicted to be lower in enthalpy by 15.4 and 21.2 kJ/mol, respectively, than the earlier proposed P4(2)nm phase. We have simulated x-ray diffraction spectra, lattice dynamics, and equations of state of these phases. The density, volume contraction, bulk modulus, and simulated x-ray diffraction patterns of I4(1)/acd and P4 structures are in excellent agreement with the experimental results.
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