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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 97 (1995), S. 559-563 
    ISSN: 1434-6036
    Keywords: 64.60.C ; 64.70 ; 81.30.B ; 61.66.D ; 31.20
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The suggested effective potential approach allows to describe the change in phase relations. The evaluation of the internal mixing energy of alloys is carried out in the framework of the static concentration waves theory of Khachaturyan. The model outlines the technique to calculate the values of the energy parameters of ordering process from the first principles. On the basis of non-empirical pair potential the temperature dependence of the long-range order parameter of NiTi and AuPd are plotted.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 90 (2001), S. 705-712 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We perform atomistic simulations of the properties of the Σ3〈111〉 grain boundary (GB) in W and demonstrate the influence of many-body interactions on the resistance of the grain boundary with respect to sliding and decohesion shifts. The distribution of the elastic field in the vicinity of the GB is considered. The interatomic potentials used in these simulations are obtained from ab initio total energy calculations using a recursion procedure to extract interatomic potentials. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 9075-9078 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The second and fourth moments of the phonon spectrum are calculated for the refractory metals Mo and W, with the effective interaction potentials fitted to the results of the local density approximation calculations. The temperature dependence of the Debye temperature is discussed. It is shown that the obtained potentials give a good agreement of cohesive properties with the data calculated from the universal function of Rose et al. [Phys. Rev. B 29, 2963 (1984)]. The Gibbs–Bogoliubov inequality and the variational procedure of Ross [J. Chem. Phys. 71, 1567 (1979)] are used for the calculations of the temperature dependence of free energy in liquid tungsten. The calculated thermodynamic functions of solid and liquid phases are employed to determine the melting temperature. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: On the basis of a nonempirical pair potential, the temperature dependencies of the long-range-order parameter of NiTi and AuPd are calculated. The suggested effective potential approach allows one to describe the changes in phase relations. The evaluation of the internal mixing energy of alloys is carried out in the framework of the static concentration waves theory of Khachaturyan. The model outlines the technique to calculate the values of the energy parameters of the ordering process from first principles. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 70 (1998), S. 1067-1073 
    ISSN: 0020-7608
    Keywords: Fe-Al alloys ; electronic structure calculations ; ordering ; phase transitions ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the framework of the coherent potential approximation we show that the interaction parameter for disordered Fe-Al alloy strongly depends on the concentration. The calculations were provided within linear muffin-tin orbital formalism in the atomic sphere approximation. Calculation data for B2 phase for different concentrations were used to extract the interaction parameter, V(0), for disordered solid solutions and were compared with the parameter treated from the X-ray scattering data. The concentration dependence of V(0) leads to the failure of the application of the regular solid solution model to the study of the phase relations in the Fe-Al system. Parameter V(ks), which is responsible for ordering tendency, also depends on concentration, and it is in accordance with the experimental data.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1067-1073, 1998
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The assumption of the concentration dependence of the energy of formation of vacancy-type defects (VTD) in solids is applied to the procedure of the estimation of the defect interaction parameters. The VTD effective interaction is described by the mixing potential. The sign of this potential characterizes the stability of the VTD-atom “alloy.” Employing the example of Nb, we illustrate the ability of the suggested approach to describe the stability of the VTD-atom “alloy.” © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
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  • 7
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The effective interaction potential for tungsten is used to calculate the second moment of phonon spectrum, , Debye temperature, and cohesive properties. It is shown that the potentials obtained give good agreement of cohesive properties with the data calculated from the universal function of Rose et al. The applicability of the atomic sphere approximation to the calculation of the integral thermodynamic properties of tungsten is discussed. The convergence of in real space is studied; we find that the main contribution to is given by the first coordination shell. The Gibbs-Bogoliubov inequality and the variational procedure of Ross are used to calculate the temperature dependence of free energy in liquid tungsten. The thermodynamic functions obtained for solid and liquid phases are employed in determination of the melting temperature. © 1995 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
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  • 8
    ISSN: 0020-7608
    Keywords: electronic structure calculations ; microstructure ; composites ; solid solutions ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The preferable carbon occupation in copper-based solid solutions is modeled in different Cu—C lattice cells and clusters. A study is based on the comparative analysis of electronic density distributions for different interatomic distances, supercell configurations, and compositions of carbon. For these solid solutions we use the linear muffin-tin orbitals (LMTO) and discrete variation method (DVM) computer codes which allow us to calculate equilibrium positions of carbon atoms. We study the concentration dependence of the lattice parameter in Cu—C solid solution and discuss the charge transfer in this system.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1085-1092, 1998
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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