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  • 1
    Electronic Resource
    Electronic Resource
    s.l. ; Stafa-Zurich, Switzerland
    Solid state phenomena Vol. 138 (Mar. 2008), p. 209-240 
    ISSN: 1662-9779
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Physics
    Notes: The thermodynamic properties and phase transformations of metals and alloys are studiedusing the statistical moment method, going beyond the quasi-harmonic approximations. Includingthe power moments of the atomic displacements up to the fourth order, the Helmholtz free energiesand the related thermodynamic quantities are derived explicitly in closed analytic forms. Thethermodynamic quantities, like thermal lattice expansion coefficients, specific heats, Grüneisenconstants, elastic constants calculated by using the SMM are compared with those of othertheoretical schemes and the experimental results. The hcp-bcc structural phase transformationsobserved for IVB elements, Ti, Zr and Hf, are discussed in terms of the anharmonicity of thermallattice vibrations. The equilibrium phase diagrams are calculated for the refractory Ta-W and Mo-Tabcc alloys. In addition, the temperature dependence of the elastic moduli C11, C12 and C14 and thoseof the ideal tensile and shear strengths of the bcc elements Mo, Ta and W are studied: We alsodiscuss the melting transitions of metals and alloys within the framework of the SMM and estimatethe melting temperatures through the limiting temperature of the crystalline stability
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    s.l. ; Stafa-Zurich, Switzerland
    Advanced materials research Vol. 26-28 (Oct. 2007), p. 205-208 
    ISSN: 1662-8985
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The thermodynamic properties of high temperature metals and alloys are studied usingthe statistical moment method, going beyond the quasi-harmonic approximations. Including thepower moments of the atomic displacements up to the fourth order, the Helmholtz free energies andthe related thermodynamic quantities are derived explicitly in closed analytic forms. Theconfigurational entropy term is taken into account by using the tetrahedron cluster approximation ofthe cluster variation method (CVM). The energetics of the binary (Ta-W and Mo-Ta) alloys aretreated within the framework of the first-principles TB-LMTO (tight-binding linear muffin tinorbital) method coupled to CPA (coherent potential approximation) and GPM (generalizedperturbation method). The equilibrium phase diagrams are calculated for the refractory Ta-W andMo-Ta bcc alloys
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    s.l. ; Stafa-Zurich, Switzerland
    Materials science forum Vol. 561-565 (Oct. 2007), p. 1931-1934 
    ISSN: 1662-9752
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The mechanical, thermal and electronic properties of the nanoscale materials are studiedusing an ab initio molecular dynamics (TBMD) method and statistical moment method (SMM). Weinvestigate the mechanical properties of nanoscale materials like carbon nanotubes (CNT), graphensand nanowires in comparison with those of corresponding bulk materials. The electronic density ofstates and electronic transports of the nanoscale materials, with and without the atomistic defectsare also discussed. We will show that the thermodynamic and strength properties of the nanoscalematerials are quite different from those of the corresponding bulk materials
    Type of Medium: Electronic Resource
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