Dependence of the grain boundary energy on the alloy composition in the bcc iron–chromium alloy: A molecular dynamics study

Shibuta, Yasushi; Takamoto, Shinya; Suzuki, Toshio

doi:10.1016/j.commatsci.2008.07.013

Cited by 35 publications

(30 citation statements)

References 29 publications

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“…For instance, Bhattacharya et al used DFT to calculate grain boundary structures for R3(111) and R11(332) GBs, 73 which are identical to those computed in the present work. Moreover, the relationship between the grain boundary energies and excess free volume for the R3(111) and R11(332) GBs also agrees with previous studies, 48,73,74 as well as with other studies that have found that the R3(112) GB has a much lower grain boundary energy and excess free volume in comparison to the R3(111) GB. 63,74 Additionally, the R5(310) and R9(114) GB structures also agree with previously calculated first principles TABLE I. Dimensions of the bicrystalline simulation cells used in this work along with the R value of the boundary, the grain boundary plane (normal to the y-direction), the misorientation angle h about the corresponding tilt axis (z-direction), the grain boundary energy, and the number of atoms.…”

Section: à2supporting

confidence: 80%

Binding of HenV clusters to α-Fe grain boundaries

Tschopp

Gao

Solanki³

2014

Journal of Applied Physics

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Articles you may be interested inBinding energetics of substitutional and interstitial helium and di-helium defects with grain boundary structure in - The objective of this research is to explore the formation/binding energetics and length scales associated with the interaction between He n V clusters and grain boundaries in bcc a-Fe. In this work, we calculated formation/binding energies for 1-8 He atoms in a monovacancy at all potential grain boundary (GB) sites within 15 Å of the ten grain boundaries selected (122106 simulations total). The present results provide detailed information about the interaction energies and length scales of 1-8 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. First, the R3(112) "twin" GB has significantly lower binding energies for all He n V clusters than all other boundaries in this study. For all grain boundary sites, the effect of the local environment surrounding each site on the He n V formation and binding energies decreases with an increasing number of He atoms in the He n V cluster. Based on the calculated dataset, we formulated a model to capture the evolution of the formation and binding energy of He n V clusters as a function of distance from the GB center, utilizing only constants related to the maximum binding energy and the length scale. V C 2014 AIP Publishing LLC.

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Section: à2supporting

confidence: 80%

Binding of HenV clusters to α-Fe grain boundaries

Tschopp

Gao

Solanki³

2014

Journal of Applied Physics

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“…To calculate the nucleation barrier according to Eq. (4) we use the thermodynamic driving force of case (iii) in Regarding the interface energy contributions we use data from earlier works [102][103][104][105][106][107][108][109] as upper and lower bounds, respectively, which have shown that the martensite high angle grain boundary energy can be approximated as 1.3 J m À2 . Nakada suggested a somewhat smaller value of 1.1 J m À2 for a martensite high angle grain boundary and 0.2 J m À2 for a lath martensite (low angle) boundary [97].…”

Section: Heterogeneous Nucleation Of Nanoscale Martensite To Austenitmentioning

confidence: 99%

Segregation engineering enables nanoscale martensite to austenite phase transformation at grain boundaries: A pathway to ductile martensite

et al. 2013

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“…The FS potential is one of the established potentials for bcc metals, and has been employed in more than 1 500 studies 33) since it appeared in 1984. As we pointed out in previous studies, [26][27][28][29][30][31][32] the FS potential has the following two properties: (i) the cohesive energy per atom in the bcc phase is lower than that in the fcc phase, independent of temperature and (ii) an energetic transition along the Bain deformation path is reasonable. Hence, the FS potential may capture the kinetics of unidirectional phase transformation from the fcc to the bcc phase qualitatively.…”

Section: Introductionmentioning

confidence: 97%

“…Hence, we should be careful when we quantitatively discuss calculations involving different types of interatomic potentials even when the simulation techniques are similar. Therefore, we have employed the Finnis-Sinclair (FS) potential 25) consistently in a series of MD studies of the structure and thermal properties of met-als, [26][27][28][29][30][31][32] since it can reproduce the material properties despite its simple form and short cutoff distance. The FS potential is one of the established potentials for bcc metals, and has been employed in more than 1 500 studies 33) since it appeared in 1984.…”

Section: Introductionmentioning

confidence: 99%

Orientation Relationship in Fcc–Bcc Phase Transformation Kinetics of Iron: a Molecular Dynamics Study

2010

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The kinetics of the (110) bcc //(111) fcc heterointerface of iron during the fcc-bcc phase transformation has been investigated by molecular dynamics simulation. The various orientation relationships (ORs) between Nishiyama-Wasserman (N-W) and Kurdjumow-Sachs (K-S) ORs, which are experimentally observed, were examined. The planar propagation of the fcc-bcc heterointerface was observed in the case of the N-W and near N-W ORs, whereas a fast needlelike growth after initial planar growth was observed in the case of the K-S and near K-S ORs. The transformation started from the matching area of the fcc and bcc lattice and followed the Bain transformation path. It was confirmed that the difference in the matching area of the fcc and bcc lattices at the interface between the N-W and K-S ORs causes the two different propagation behaviors. In addition, the distribution of the atomic stress in the system during phase transformation was examined. The residual atomic stress was distributed toward the [010] bcc direction after the transformation in the case of the N-W OR. The change in the direction of the Bain deformation path during phase transformation caused a fast needlelike growth after the initial planar propagation in the case of the K-S OR.

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Dependence of the grain boundary energy on the alloy composition in the bcc iron–chromium alloy: A molecular dynamics study

Cited by 35 publications

References 29 publications

Binding of HenV clusters to α-Fe grain boundaries

Binding of HenV clusters to α-Fe grain boundaries

Segregation engineering enables nanoscale martensite to austenite phase transformation at grain boundaries: A pathway to ductile martensite

Orientation Relationship in Fcc–Bcc Phase Transformation Kinetics of Iron: a Molecular Dynamics Study

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