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Oramus, Piotr; Kozubski, R.; Pierron‐Bohnes, V.; Cadeville, M.C.; Pfeiler, Wolfgang

doi:10.1103/physrevb.63.174109

Cited by 48 publications

(65 citation statements)

References 31 publications

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“…In good agreement with the predictions of the path probability method [21] and with many experimental and computational results in intermetallics [5,14,15,22,23,24,25], the relaxations of the LRO have been found to be well fitted with the sum of two exponentials yielding a long τ l and short τ s relaxation time:…”

Section: Two Time Scales "Order-order" Relaxationssupporting

confidence: 59%

“…The use of symmetric interactions greatly reduces the number of simulation parameters without changing the order-disorder transition temperature [13]. The use of such "toy model" has been widely and successfully used to investigate the kinetics relaxation in binary systems [5,13,14]. The model is based on the atomic mechanism of order relaxation in dense phases [18]: vacancy-atom exchange between nearest-neighbour sites.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…They have been established as a powerful technique to investigate the kinetics relaxation of the long-range order in intermetallic [13,14,15].…”

Section: Simulation Methodsmentioning

confidence: 99%

“…For low enough thicknesses and high ordering states, the fast process smears out and the slow one becomes dominant (C ≤ 0.4). A detailed study in the L1 2 phase has shown that the short relaxation time is related to the formation of the nearest-neighbour antisite pairs, whereas the longer one is related to the uncoupling of these antisite pairs [14]. The L1 2 phase of AB 3 compounds is also an fcc-based structure with however a stoichiometry proportion N A /N B = 1/3.…”

Section: Two Time Scales "Order-order" Relaxationsmentioning

confidence: 99%

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Monte Carlo simulations of the L1₀long-range order relaxation in dimensionally reduced systems

Allalen¹,

Mehaddene²,

Bouzar³

2007

J. Phys.: Condens. Matter

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Abstract. Monte Carlo simulations have been performed to investigate the relaxation of the L1 0 long-range order in dimensionally reduced systems. The effect of the number of (001)-type monatomic layers and of the pair interaction energies on these kinetics has been examined. The vacancy migration energies have been deduced from the Arrhenius plots of the relaxation times. A substantial increase in the migration energy for small film thickness is observed. The results agree with previous Monte Carlo simulations and with recent experimental results in L1 0 thin films and multilayers.

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Section: Two Time Scales "Order-order" Relaxationssupporting

confidence: 59%

Section: Simulation Methodsmentioning

confidence: 99%

“…They have been established as a powerful technique to investigate the kinetics relaxation of the long-range order in intermetallic [13,14,15].…”

Section: Simulation Methodsmentioning

confidence: 99%

Section: Two Time Scales "Order-order" Relaxationsmentioning

confidence: 99%

See 2 more Smart Citations

Monte Carlo simulations of the L1₀long-range order relaxation in dimensionally reduced systems

Allalen¹,

Mehaddene²,

Bouzar³

2007

J. Phys.: Condens. Matter

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“…The nearest-neighbour pair interaction parameters (V AA  0.3 eV, V BB  0.15 eV, and V AB  0.295 eV) used in the simulation were fitted in Ref. [23] to reproduce the properties of the phase -Ni 3 Al.…”

Section: Kmf-simulation Results For the Binary System With L1 2 -Typementioning

confidence: 99%

Simulation of the Tracer Diffusion, Bulk Ordering, and Surface Reordering in F.C.C. Structures by Kinetic Mean-Field Method

2017

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Tracer diffusion and 'chemical' (atomic) ordering processes in two facecentred cubic (f.c.c.) binary systems mimicking Ni 3 Al and FePt were simulated by means of the kinetic mean-field (KMF) method originally proposed by G. Martin in 1990. The systems simulated within the present work were modelled with fixed pair-interaction parameters and saddlepoint energies adopted earlier via the comparison of Monte Carlo method modelling and experimental data. In a simulation of tracer migration as well as ordering, the focus was attracted to comparison of activation energies rather than pre-exponential factors of kinetic coefficients. Generally, the mean-field models cannot properly take into account correlation effect that could be important for the tracer diffusion especially for the B2 structures. However, at least for the f.c.c. structures, application of KMF to diffusion and ordering seems demonstrating very reasonable results qualitatively similar to those obtained in kinetic Monte Carlo (KMC) method and realistic experiments. Modelling of Ni-and Al-tracer diffusion in Ni 3 Al system shows higher diffusivity of Ni atoms as compared with Al ones that is attributed to easier intrasublattice diffusion channel for the Ni atoms in the L1 2 -Ni 3 Al superstructure. Also, the obtained activation energy for the tracer Al atoms is higher, and its value is closer to activation energy of ordering kinetics. Computer experiments for the ordering kinetics showed that, in contrast to exchange mechanism, L1 2 -type ordering kinetics is described via two relaxation times in case of the vacancy diffusion mechanism. Modelling of the discontinuous process of the surface-induced re-orientation of the monatomic Fe and Pt planes in thin FePt film was, in turn, a good test for the stochastic variant of the KMF (SKMF) method. The fact that implementation of the stochastic noise was Fiz. Met. 2017, т. 3, сс. 205- В работе рассматривается диффузия меченых атомов и процесс «хими-ческого» (атомного) упорядочения в двух бинарных системах с гране-центрированной кубической (ГЦК) структурой Ni 3 Al и FePt с использо-ванием среднеполевого кинетического метода (KMF), предложенного Ж. Мартаном в 1990 г. Для указанных систем использовались фикси-рованные значения парных энергий взаимодействия и энергий седловой точки, подобранные ранее путём сравнения моделирования методом Монте-Карло и экспериментальных данных. В моделировании диффу-зии меченых атомов, а также упорядочения их основной акцент на-правлен на сравнение энергий активации, а не предэкспонентных мно-жителей кинетических коэффициентов. В общем случае модели средне-го поля не могут правильно учитывать корреляционный эффект, кото-рый может быть существенным для диффузии меченых атомов, особен-но для структур типа В2. Однако, по крайней мере, для ГЦК-структур, применение KMF к диффузии и упорядочению демонстрирует доста-точно реалистичные результаты, качественно схожие с теми, которые Keywords: kinetic mean-field method, tracer diffusion, ordering kinetics, atomistic simulation, intermetallics....

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Simulation Techniques

2007

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Monte Carlo computer simulation of order-order kinetics in theL12-orderedNi3

Cited by 48 publications

References 31 publications

Monte Carlo simulations of the L1₀long-range order relaxation in dimensionally reduced systems

Monte Carlo simulations of the L1₀long-range order relaxation in dimensionally reduced systems

Simulation of the Tracer Diffusion, Bulk Ordering, and Surface Reordering in F.C.C. Structures by Kinetic Mean-Field Method

Simulation Techniques

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Monte Carlo computer simulation of order-order kinetics in theL12-orderedNi3

Cited by 48 publications

References 31 publications

Monte Carlo simulations of the L10long-range order relaxation in dimensionally reduced systems

Monte Carlo simulations of the L10long-range order relaxation in dimensionally reduced systems

Simulation of the Tracer Diffusion, Bulk Ordering, and Surface Reordering in F.C.C. Structures by Kinetic Mean-Field Method

Simulation Techniques

Contact Info

Product

Resources

About

Monte Carlo simulations of the L1₀long-range order relaxation in dimensionally reduced systems

Monte Carlo simulations of the L1₀long-range order relaxation in dimensionally reduced systems