Simulation study of pores and pore clusters in amorphous alloys Co100−xBx and Fe100−yPy

Hung, P. K.; Hue, Hoang Van; Vinh, L.T.

doi:10.1016/j.jnoncrysol.2006.05.011

Cited by 17 publications

(24 citation statements)

References 16 publications

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“…In contrast, the number of large voids in Fe-B and Co-B is constant over a wide range of B concentrations. Theses results are in contrast with result in 10) for Co-B and Fe-P models containing 100,000 atoms. Probably, this discrepancy was related to different calculation methods for voids as well as the alloy systems.…”

Section: Introductioncontrasting

confidence: 91%

Molecular Dynamics Investigation on Microstructure and Void in Amorphous SiO<SUB>2</SUB>

et al. 2008

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A molecular dynamics simulation was performed to study the microstructure and void distribution in amorphous SiO 2 . Models were prepared at six temperatures and three densities. The microstructure of the simulated models was analyzed through partial distribution functions, coordination number, and bond-angle distribution. Two void aggregations were considered: void clusters (VCs) and void tubes (VTs). The calculation results showed several very large VCs with volumes as much as six times larger than that of a Si atom. A large VT, being the aggregation of 77% of all voids, was found in models and served as a fast diffusion path for O atoms. A weak change in short-range order as well as in behavior of void aggregation with temperature was observed. Furthermore, it was demonstrated that the large voids are ''native'' vacancies, whose concentration is independent of temperature. With an increase in system density, the void size became smaller and the void number became larger.

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Section: Introductioncontrasting

confidence: 91%

Molecular Dynamics Investigation on Microstructure and Void in Amorphous SiO<SUB>2</SUB>

et al. 2008

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“…We use the Pak-Doyama potential [16], and the density is taken from real amorphous metal. The interatomic potential has the following form:…”

Section: Calculation Methodsmentioning

confidence: 99%

“…This movement is repeated many times until the system reaches an equilibrium state. More details about the SR method can be found in [16,21]. Initial configuration is generated by randomly placing all atoms in a simulation box.…”

Section: Calculation Methodsmentioning

confidence: 99%

“…Computer simulation, on the other hand, reveals unstableness of vacancies in amorphous matrix. Several works found a continuous spectrum of spherical voids in amorphous matter, but their size is less than atomic radius [14][15][16]. The free volume and two-level state theories are also employed to interpret the diffusion behavior of amorphous matter, but they cannot properly describe the diffusivity in some amorphous matters such as Ti 60 N 40 and Fe 40 Ni 40 B 20 which show the cooperative activated movement more like diffusivity in solid state than in liquid [2,[17][18][19][20].…”

Section: Introductionmentioning

confidence: 99%

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Study of Tracer Diffusion Mechanism in Amorphous Metal

Kien

Hue

Hung

2012

Journal of Metallurgy

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The statistical relaxation (SR) simulation has been conducted to study the behavior of simplexes and bubbles (BB) in amorphous Co metal containing 2 × 10 5 atoms. The simulation reveals that the fraction of 4-simplex increases and n-simplex (n > 4) decreases depending upon relaxation degree. The simulation found that a large number of BB vary upon relaxation degree, which could play a role of diffusion vehicle for Co atoms in amorphous matrix. The idea of the diffusion mechanism in amorphous metal is described as follows: the elemental atomic movement includes a jump of neighboring atom into the BB and then a collective displacement of a large number of atoms around BB.

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“…They have a different shape and size depending on the locations where vacancy resides. The detail inspection of AMA model [5,16] already reveals a large number of voids with size closed to atomic radius. These voids could be "native vacancies".…”

Section: Introductionmentioning

confidence: 99%

Tracer Diffusion Mechanism in Amorphous Solids

Hung

Kien

Hue

2011

Journal of Metallurgy

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Tracer diffusion in amorphous solid is studied by mean of n B -bubble statistic. The n B -bubble is defined as a group of atoms around a spherical void and large bubble that represents a structural defect which could be eliminated under thermal annealing. It was found that amorphous alloys such as Co x B 100−x (x = 90, 81.5 and 70) and Fe 80 P 20 suffer from a large number of vacancy bubbles which function like diffusion vehicle. The concentration of vacancy bubble weakly depends on temperature, but essentially on the relaxation degree of considered sample. The diffusion coefficient estimated for proposed mechanism via vacancy bubbles is in a reasonable agreement with experiment for actual amorphous alloys. The relaxation effect for tracer diffusion in amorphous alloys is interpreted by the elimination of vacancy bubbles under thermal annealing.

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Simulation study of pores and pore clusters in amorphous alloys Co100−xBx and Fe100−yPy

Cited by 17 publications

References 16 publications

Molecular Dynamics Investigation on Microstructure and Void in Amorphous SiO<SUB>2</SUB>

Molecular Dynamics Investigation on Microstructure and Void in Amorphous SiO<SUB>2</SUB>

Study of Tracer Diffusion Mechanism in Amorphous Metal

Tracer Diffusion Mechanism in Amorphous Solids

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