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范靖  包括  段德芳  汪连城  刘冰冰  崔田 《中国物理 B》2012,21(8):86104-086104
The previously proposed theoretical and experimental structures,bond characterization,and compressibility of Mg(BH 4) 2 in a pressure range from 0 to 10 GPa are studied by ab initio density-functional calculations.It is found that the ambient pressure phases of meta-stable I4 1 /amd and unstable P-3m1 proposed recently are extra stable and cannot decompose under high pressure.Enthalpy calculation indicates that the ground state of F 222 structure proposed by Zhou et al.[2009 Phys.Rev.B 79 212102] will transfer to I4 1 /amd at 0.7 GPa,and then to a P-3m1 structure at 6.3 GPa.The experimental P 6 1 22 structure(α-phase) transfers to I4 1 /amd at 1.2 GPa.Furthermore,both I4 1 /amd and P-3m1 can exist as high volumetric hydrogen density phases at low pressure.Their theoretical volumetric hydrogen densities reach 146.351 g H 2 /L and 134.028 g H 2 /L at ambient pressure,respectively.The calculated phonon dispersion curve shows that the I4 1 /amd phase is dynamically stable in a pressure range from 0 to 4 GPa and the P-3m1 phase is stable at pressures higher than 1 GPa.So the I4 1 /amd phase may be synthesized under high pressure and retained to ambient pressure.Energy band structures show that they are both always ionic crystalline and insulating with a band-gap of about 5 eV in this pressure range.In addition,they each have an anisotropic compressibility.The c axis of these structures is easy to compress.Especially,the c axis and volume of P-3m1 phase are extraordinarily compressible,showing that compression along the c axis can increase the volumetric hydrogen content for both I4 1 /amd and P-3m1 structures.  相似文献   
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The structural stability and electrical properties of A1B2-type MnB2 were studied based on high pressure angle- dispersive x-ray diffraction, in situ electrical resistivity measured in a diamond anvil cell (DAC) and first-principles calcu- lations under high pressure. The x-ray diffraction results show that the structure of A1B2-type MnB2 remains stable up to 42.6 GPa. From the equation of state of MnB2, we obtained a bulk modulus value of 169.9~3.7 GPa with a fixed pressure derivative of 4, which indicates that A1B2-type MnB2 is a hard and incompressible material. The electrical resistance un- dergoes a transition at about 19.3 GPa, which can be explained by a transition of manganese 3d electrons from localization to delocalization under high pressure.  相似文献   
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The structural stability and electrical properties of AlB2-type MnB2 were studied based on high pressure angledispersive x-ray diffraction, in situ electrical resistivity measured in a diamond anvil cell(DAC) and first-principles calculations under high pressure. The x-ray diffraction results show that the structure of AlB2-type MnB2 remains stable up to 42.6 GPa. From the equation of state of MnB2, we obtained a bulk modulus value of 169.9±3.7 GPa with a fixed pressure derivative of 4, which indicates that AlB2-type MnB2 is a hard and incompressible material. The electrical resistance undergoes a transition at about 19.3 GPa, which can be explained by a transition of manganese 3d electrons from localization to delocalization under high pressure.  相似文献   
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