Orientation and Composition Dependences of the Surface Energy and Work Function Observed by First-Principles Calculation for the Mo-Hf System(Condensed Matter : Structure, Mechanical and Thermal Properties)

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First-principles calculations were employed firstly to identify the D0_3, B2 (and/or L2_a) and D0_3 structures are relatively stable for the possible non-equilibrium Mo_3Hf, MoHf and MoHf_3 alloys, respectively, and then to determine the surface energies and work functions of three low index crystalline surfaces for the identified Mo-Hf alloys as well as for the pure Mo and Hf metals. In the present calculations, two atomic configurations are considered for each crystalline surface, i.e., an ideal as-set surface and a relaxed surface, which corresponds to a more or less real situation. It is found that with increasing the openness of the crystalline surface, the surface energy increases while the work function decreases, suggesting an anisotropic behavior, and the influence of relaxation on these surface properties is enhanced considerably. Besides, based on an analytical analysis, an approximately linear dependence between the surface property and Mo-Hf alloy composition is found that the surface energy as well as the work function of the alloys decreases with increasing of the Hf concentration.
社団法人日本物理学会の論文
2005-06-15