Short-range order and precipitation in Fe-rich Fe-Cr alloys: Atomistic off-lattice Monte Carlo simulations

Erhart, Paul; Caro, A.; Caro, M.; Sadigh, Babak

doi:10.1103/physrevb.77.134206

Cited by 77 publications

(69 citation statements)

References 25 publications

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“…Upon heating the alloys decompose into Ferich and Cr-rich phases. The degree of the decomposition, hence the actual distribution of atoms (and values of the SRO-parameters) depends on samples' metallurgical histories as experimentally revealed in this study, and theoretically demonstrated by performing Monte Carlo atomistic simulations 18 .…”

mentioning

confidence: 94%

Short-range order in iron-rich Fe-Cr alloys as revealed by Mössbauer spectroscopy

Dubiel

Cieślak

2011

Phys. Rev. B

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The distribution of Cr atoms in Fe100−xCrx alloys with x ≤ 25 within the first two coordination shells, 1N N − 2N N , around probe 57 Fe atoms was studied using Mössbauer Spectroscopy. Clear evidence was found that the distribution is not random but instead characteristic of a given atomic configuration, (m, n) (m being the number of Cr atoms in 1N N , and n that in 2N N ). The behavior was described quantitatively in terms of average SRO parameters, < α1 > (for 1N N ), < α2 > (for 2N N ) and < α12 > (for 1N N − 2N N ) as well as in terms of a local short-range order (SRO) parameter, α(m, n), for each pair (m, n). A change of sign (inversion) was found both in < α1 > and in < α2 >, though going with x in opposite directions. No inversion was observed in < α12 >, which was either positive or negative depending on the metallurgical state of the samples. These findings prompt a revision of current interpretation of experimental and theoretical results relevant to the issue.

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confidence: 94%

Short-range order in iron-rich Fe-Cr alloys as revealed by Mössbauer spectroscopy

Dubiel

Cieślak

2011

Phys. Rev. B

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“…In contrast, the clustering energy for the CDMpot is positive for all reported cluster sizes and with a positive slope. Despite the poor agreement of the latter with DFT data, we note, however, that all potentials have been successfully applied in studies regarding Cr precipitation and short-range order [37][38][39][40]. The Cr-Cr repulsion resulting from DFT and the different potentials are compared in figure 6.…”

Section: Defect-free Fecrmentioning

confidence: 99%

Benchmarking FeCr empirical potentials against density functional theory data

Klaver¹,

Bonny²,

Olsson³

et al. 2010

Modelling Simul. Mater. Sci. Eng.

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Three semi-empirical force field FeCr potentials, two within the formalism of the Two Band model and one within the formalism of the Concentration Dependent model, have been benchmarked against a wide variety of Density Functional Theory structures. The benchmarking allows an assessment of how reliable empirical potential results are in different areas relevant to radiation damage modeling. The Density Functional Theory data consists of defect-free structures, structures with single interstitials and structures with small di-and tri-interstitial clusters. All three potentials reproduce the general trend of the heat of formation quite well. The most important shortcomings of the original Two Band model potential are the low or even negative heat of formation for Cr-rich structures and the lack of a strong repulsion when moving two solute Cr atoms from being second-nearest neighbours to nearest neighbours. The newer Two Band model potential partly solves the first problem. The most important shortcoming in the Concentration Dependent model potential is the magnitude of the Cr-Cr repulsion, being too strong at short distances and mostly absent at longer distances. Both Two Band model potentials do reproduce long range Cr-Cr repulsion. For interstitials the Two Band model potentials reproduce a number of Cr-interstitial binding energies surprisingly well, in contrast to the Concentration Dependent model potential. For Cr interacting with clusters, the result can sometimes be directly extrapolated from Cr interacting with single interstitials, both according to Density Functional Theory and the three empirical potentials.

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“…can be found in Ref. 13, where we used a preliminary version of the present algorithm to study short-range order in FeCr alloys as a function of temperature and composition.…”

Section: A Sampling Structural Relaxation and Vibrationsmentioning

confidence: 99%

“…In the next section, we consider the precipitation of Cu in Fe-rich Fe-Cu nanocrystals as an illustration for the type of problems that can be studied using our algorithm. Other examples include the study of grain boundary pinning in Cu due to Fe impurities 11 , structural phase transformations of Cu precipitates in BCC iron 12 , short-range order in Fe-Cr alloys, 13 and the properties of helium bubbles in Fe and Fe-Cr alloys 14 . can be found in Ref.…”

Section: A Sampling Structural Relaxation and Vibrationsmentioning

confidence: 99%

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys

et al. 2012

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We present an extension of the semi-grandcanonical (SGC) ensemble that we refer to as the varianceconstrained semi-grandcanonical (VC-SGC) ensemble. It allows for transmutation Monte Carlo simulations of multicomponent systems in multiphase regions of the phase diagram and lends itself to scalable simulations on massively parallel platforms. By combining transmutation moves with molecular dynamics steps structural relaxations and thermal vibrations in realistic alloys can be taken into account. In this way, we construct a robust and efficient simulation technique that is ideally suited for large-scale simulations of precipitation in multicomponent systems in the presence of structural disorder. To illustrate the algorithm introduced in this work, we study the precipitation of Cu in nanocrystalline Fe.

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Short-range order and precipitation in Fe-rich Fe-Cr alloys: Atomistic off-lattice Monte Carlo simulations

Cited by 77 publications

References 25 publications

Short-range order in iron-rich Fe-Cr alloys as revealed by Mössbauer spectroscopy

Short-range order in iron-rich Fe-Cr alloys as revealed by Mössbauer spectroscopy

Benchmarking FeCr empirical potentials against density functional theory data

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys

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