Generalized model for atomic site preference in crystal and its application in rare-earth alloys

Ni, Xiaodong; Chen, Nan‐Xian; Shen, Jiang; Yuan, Ye

doi:10.1016/j.intermet.2008.07.011

Cited by 7 publications

(10 citation statements)

References 16 publications

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“…According to Eqs. (10) and (11), the decreasing of ΔH should induce the decrease of ΔG and nucleation rate remarkably. The significantly reduced embryos and a smaller ΔG are beneficial for enhancing the stability of the supercooled metallic melt.…”

Section: Resultsmentioning

confidence: 96%

“…With the restriction and without considering vacancy, the distribution state of atom X in CuZr can be described by using the atomic site preference degree parameter (η) of atom X on sublattice Cu. According to the generalized atomic site preference model [11], η is defined as CuX CuX X CuX X 1 ( is of the minimum value, 0) 0 ( is of the average occupation probability, ) 1 ( is of the maxmum value, 2 )…”

Section: Equilibrium Distribution Of Alloying Additionsmentioning

confidence: 99%

“…In the framework of the mean-field approximation and pair potentials [11], the average configuration energy per atom (E) can be written as…”

Section: Equilibrium Distribution Of Alloying Additionsmentioning

confidence: 99%

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Mechanism of Ag and Al on improving the glass forming ability of CuZr-based alloys

Wang

Sun

et al. 2011

Int J Miner Metall Mater

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By a mean field theoretical computation, the equilibrium distributions of additional Ag and Al in the crystalline phase of CuZr-based alloys were determined to occupy the two sublattices of the B2 structure randomly. With the molecular dynamics technique, the effects of Ag and Al on the enthalpy difference (ΔH) between the supercooled melt and the crystalline phase were evaluated. The improved glass forming ability of Cu 45 Zr 45 Al 10 and Cu 45 Zr 45 Ag 10 can be attributed to their remarkably smaller ΔH than that of CuZr. The calculated diffusion coefficients are more sensitive to the atomic weight of the component atoms than to their interaction strength. As the component atom with the largest mass, the additional Ag increases the viscosity of the supercooled melt significantly and the experimentally stronger glass formation ability of Cu 45 Zr 45 Ag 10 than Cu 45 Zr 45 Al 10 can be well understood.

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Section: Resultsmentioning

confidence: 96%

Section: Equilibrium Distribution Of Alloying Additionsmentioning

confidence: 99%

See 1 more Smart Citation

Mechanism of Ag and Al on improving the glass forming ability of CuZr-based alloys

Wang

Sun

et al. 2011

Int J Miner Metall Mater

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“…Experimental measurements of the formation energies of point defects may be influenced by many factors and yield drastically different results [16]. In view of the difficulty in the experimental studies, it is highly desirable to determine the formation energy by computation and different calculation methods are developed [2,[16][17][18][19]. In the present work, the ASP energy of a ternary alloy with B2 structure is derived as a function of the alloy compositions and ASP degrees defined in our previous work [18].…”

Section: Introductionmentioning

confidence: 97%

“…In view of the difficulty in the experimental studies, it is highly desirable to determine the formation energy by computation and different calculation methods are developed [2,[16][17][18][19]. In the present work, the ASP energy of a ternary alloy with B2 structure is derived as a function of the alloy compositions and ASP degrees defined in our previous work [18]. With the theoretical derivation, a simplified first principle calculation method to evaluate the ASP energy in a ternary B2 phase is suggested.…”

Section: Introductionmentioning

confidence: 98%