Rigid-lattice Monte Carlo study of nucleation kinetics in dilute bcc Fe-Cu alloys using statistical sampling techniques

Qin, Lin; Redermeier, Alice; Dellago, Christoph; Kozeschnik, Ernst; Karner, Carina

doi:10.1016/j.actamat.2018.08.035

Cited by 6 publications

(8 citation statements)

References 42 publications

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“…This view is also supported by combined 3D-APT and SANS experiments [18], which reveal that the Cu-content of the precipitates increases with aging time and size. Similar results are also found by combining statistical sampling techniques and Monte Carlo (MC) simulations [19].…”

Section: Introductionsupporting

confidence: 75%

“…In rather recent work, the same MC FCP approach serves as a basis for rare event sampling techniques of Cu precipitation in Fe [19]. By exploiting umbrella sampling for the MC FCP simulations, Qin et al [19] evaluated the free energy for early-stage precipitate formation for different overall chemical compositions and various aging temperatures.…”

Section: Multi-particle Precipitation Kineticsmentioning

confidence: 99%

“…Nonetheless, in employing this technique, one faces some drawbacks, such as limited cell size and maximum number of different atomic species, as well as a computationally expensive extension from zero Kelvin calculations to finite temperatures. MC simulations [5,19,[23][24][25][26][27][28][29], on the other hand, can deal with a large number of atoms in reasonable computation times-however, the predictive quality of these results depends strongly on the underlying energy description.…”

Section: Introductionmentioning

confidence: 99%

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Monte Carlo study of Cu precipitation in bcc-Fe: temperature-dependent cluster expansion versus local chemical environment potentials

Redermeier

Kozeschnik

2021

Modelling Simul. Mater. Sci. Eng.

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Phase decomposition in binary Fe1−x Cu x is studied using Monte Carlo simulations. Initially, density functional theory calculations are utilized to determine reference energies of various Fe–Cu compounds that serve as input for a temperature and composition-dependent cluster expansion. On this basis, the thermodynamic properties of the bcc Fe–Cu system are predicted and used to simulate the equilibrium constitution of bcc Cu-rich precipitates in an Fe-rich solid solution at various temperatures and supersaturations. Complementarily, computationally efficient pair potentials are developed in the local chemical environment approach that are calibrated on the first principles-cluster expansion results. These are then utilized in large-scale simulations for analysis of the multi-particle precipitate evolution. It is concluded that both approaches provide comparable information in terms of the precipitate radius as well as interface constitution. Whereas the cluster expansion (‘full-information’) path is especially useful in predicting energies of various ground state configurations for small systems, the local chemical environment approach (‘fast-computation’) path is particularly useful in evaluation of cluster formation kinetics and evolution statistics.

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Section: Introductionsupporting

confidence: 75%

Section: Multi-particle Precipitation Kineticsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Monte Carlo study of Cu precipitation in bcc-Fe: temperature-dependent cluster expansion versus local chemical environment potentials

Redermeier

Kozeschnik

2021

Modelling Simul. Mater. Sci. Eng.

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“…Even though this process has been extensively studied in experiments, 344 there are still important outstanding questions about the composition of Cu-rich precipitates. 345 Recently, Qin et al 88 combined FFS with rigid lattice Monte Carlo (LMC), a kinetic MC scheme that allows for vacancy jumps, which are critical to structural relaxation in crystals. The correspondence between MC steps and time was established by matching the vacancy jump timescales to experiments.…”

Section: F Droplet Condensation/evaporationmentioning

confidence: 99%

Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook

Hussain

Haji-Akbari

2020

The Journal of Chemical Physics

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Rare events are processes that occur upon the emergence of unlikely fluctuations. Unlike what their name suggests, rare events are fairly ubiquitous in nature, as the occurrence of many structural transformations in biology and material sciences is predicated upon crossing large free energy barriers. Probing the kinetics and uncovering the molecular mechanisms of possible barrier crossings in a system is critical to predicting and controlling its structural and functional properties. Due to their activated nature, however, rare events are exceptionally difficult to study using conventional experimental and computational techniques. In recent decades, a wide variety of specialized computational techniques-known as advanced sampling techniques-have been developed to systematically capture improbable fluctuations relevant to rare events. In this perspective, we focus on a technique called forward flux sampling (Allen et al., J. Chem. Phys., 124: 024102, 2006), and overview its recent methodological variants and extensions. We also provide a detailed overview of its application to study a wide variety of rare events, and map out potential avenues for further explorations.

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“…In addition, computational modeling also used to understand the structural and compositional evolution in Fe-Cu-X (X denotes Mn and/or Ni, etc.) systems [26][27][28][29][30][31][32], and indicates that the structures of Cu precipitates are greatly influenced by alloying elements.…”

Section: Introductionmentioning

confidence: 99%

High-resolution Transmission Electron Microscopy Characterization of the Structure of Cu Precipitate in a Thermal-aged Multicomponent Steel

Han

Liu

2019

Chin. J. Mech. Eng.

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High-dispersed nanoscale Cu precipitates often contribute to extremely high strength due to precipitation hardening, and whereas usually lead to degraded toughness for especially ferritic steels. Hence, it is important to understand the formation behaviors of the Cu precipitates. High-resolution transmission electron microscopy (TEM) is utilized to investigate the structure of Cu precipitates thermally formed in a high-strength low-alloy (HSLA) steel. The Cu precipitates were generally formed from solid solution and at the crystallographic defects such as martensite lath boundaries and dislocations. The Cu precipitates in the same aging condition have various structure of BCC, 9R and FCC, and the structural evolution does not greatly correlate with the actual sizes. The presence of different structures in an individual Cu precipitate is observed, which reflects the structural transformation occurring locally to relax the strain energy. The multiply additions in the steel possibly make the Cu precipitation more complex compared to the binary or the ternary Fe-Cu alloys with Ni or Mn additions. This research gives constructive suggestions on alloying design of Cu-bearing alloy steels.

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Rigid-lattice Monte Carlo study of nucleation kinetics in dilute bcc Fe-Cu alloys using statistical sampling techniques

Cited by 6 publications

References 42 publications

Monte Carlo study of Cu precipitation in bcc-Fe: temperature-dependent cluster expansion versus local chemical environment potentials

Monte Carlo study of Cu precipitation in bcc-Fe: temperature-dependent cluster expansion versus local chemical environment potentials

Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook

High-resolution Transmission Electron Microscopy Characterization of the Structure of Cu Precipitate in a Thermal-aged Multicomponent Steel

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