【摘 要】
：
The mechanical properties,electronic structure and thermodynamic properties of the Mo2XB2 and MoX2B4(X=Fe,Co,Ni)ternary borides were calculated by first-pri
【机 构】
：
Faculty of Material Science and Engineering,Kunming University of Science and Technology,Kunming 650
【出 处】
：
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
The mechanical properties,electronic structure and thermodynamic properties of the Mo2XB2 and MoX2B4(X=Fe,Co,Ni)ternary borides were calculated by first-principles methods.The elastic constants show that these ternary borides are mechanically stable.Formation enthalpy of Mo2XB2 and MoX2B4(X=Fe,Co,Ni)ternary borides are at the range of-118.09 kJ/mol to-40.14 kJ/mol.The electronic structures and chemical bonding characteristics are analyzed by the density of states.Mo2FeB2 has the largest shear and Young's modulus because of its strong chemical bonding,and the values are 204.3 GPa and 500.3 GPa,respectively.MoCo2B4 shows the lowest degree of anisotropy due to the lack of strong direction in the bonding.The Debye temperature of MoFe2B4 is the largest among the six phases,which means that MoFe2B4 possesses the best thermal conductivity.Enthalpy shows an approximately linear function of the temperature above 300 K.The entropy of these compounds increase rapidly when the temperature is below 450 K.The Gibbs free energy decreases with the increase in temperature.MoCo2B4 has the lowest Gibbs free energy,which indicates the strongest formation ability in Mo2XB2 and MoX2B4(X=Fe,Co,Ni)ternary borides.
其他文献
A recently experimental discovered(Cheng et al.,Phys.Rev.Lett.114,117001(2015))of superconductivity on the border of long-range magnetic order in the itiner
The optimized structure,chemical bonding characteristics,elastic and thermal properties of Fe6W6C are investigated by the first principle calculations with
The regeneration mechanisms of sulfurized α-Fe2O3 desulfurization sorbent under O2 atmosphere are systematically studied by density functional theory(DFT)s
Using recent well-defined models of γ-Al2O3 surfaces,the interactions of Nin(n = 1–7)clusters with different γ-Al2O3 surfaces have been investigated in o
The equilibrium crystal structures,stability,elastic properties,hardness and electronic structures of Fe–P binary compounds(Fe3P,Fe2P,o-FeP-1,o-FeP-2,FeP2,
Localized surface plasmon resonance(LSPR)have received considerable attention in the near 10years.Although theoretical model of LSPR based on Maxwell Equati
Density functional theory calculations have been employed to probe into a comparative study of HCOOH oxidation on Pt(lll)and three PtAu(lll)surfaces with di
The properties and reactivity of Si-doped hexagonal boron nitride(h-BN)sheets were studied using density functional theory(DFT)methods.We find that Si impur
Introducing NO3 groups or some rare-earth metals is one strategy to obtain potential optical functional materials without influencing the transmittance in u
In the CVD growth of graphene,the reaction barriers of the dehydrogenation for hydrocarbon molecules directly decide the graphene CVD growth temperature.In