Mechanical properties of bcc Fe-Cr alloys by first-principles simulations

Li, Xiaoqing; Zhao, Jijun; Xu, Jingcheng

doi:10.1007/s11467-011-0193-0

Cited by 22 publications

(3 citation statements)

References 33 publications

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“…Furthermore, figure 5 displays the obtained tensile strengths and critical strains of BCC Fe 100−x Cr x solid solutions as well as BCC Fe and Cr upon uniaxial tensile loading along the [100] direction at 1 K. It can be discerned from figure 5 that the tensile strengths of BCC Fe 100−x Cr x solid solutions increase with the increase of the Cr composition, and that the critical strains of BCC Fe 100−x Cr x solid solutions are all lower than those of pure Fe and Cr. Such a lower critical strain of BCC Fe 100−x Cr x solid solution implies that the addition of Fe (or Cr) in BCC Cr (or Fe) could decrease the ductility of Cr (or Fe), which matches well with similar experimental observations [17,43,47,48] and calculated results [49] in the literature. These nice agreements could provide further support for the validation of the newly developed Fe-Cr potential in the present study.…”

Section: Resultssupporting

confidence: 89%

Heats of formation and stress–strain relationship of Fe–Cr solid solutions from a constructed Fe–Cr potential

Dong¹,

Jiang²,

Gong³

et al. 2022

J. Phys.: Condens. Matter

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A new Fe-Cr interatomic potential is constructed under the framework of the embedded-atom method and has better performances in predicting heats of formation and stress-strain relationship of Fe-Cr solid solutions than the Fe-Cr potentials already published in the literature. Based on the constructed Fe-Cr potential, molecular dynamics simulation reveals that the heats of formation of BCC Fe-Cr solid solutions at 1600 K are positive within the entire composition range, and the calculated values are in good agreement with corresponding experimental measurements in the literature. In addition, it is also found that the tensile strengths of BCC Fe-Cr solid solutions increase with the increase of the Cr composition, and that BCC Fe-Cr solid solutions are less ductile with smaller critical strains than both Fe and Cr. The simulated results are discussed and compared with the corresponding experimental and calculated evidence in the literature to validate the relevance of the newly constructed Fe-Cr potential.

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Section: Resultssupporting

confidence: 89%

Heats of formation and stress–strain relationship of Fe–Cr solid solutions from a constructed Fe–Cr potential

Dong¹,

Jiang²,

Gong³

et al. 2022

J. Phys.: Condens. Matter

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“…The calculated lattice constants for the Fe, Cr, and Fe-13Cr of BCC structure are listed in Table 1 . The calculated results are consistent with the previous experimental values and DFT results [ 28 , 29 , 30 , 31 ].…”

Section: Atomic Models and Methodssupporting

confidence: 91%

First-Principles Calculations to Investigate the Influence of Irradiation Defects on the Swelling Behavior of Fe-13Cr Alloys

Xie

et al. 2022

Materials

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Ferritic/martensitic (F/M) steels whose matrix is Fe-Cr are important candidate materials for fuel cladding of fast reactors, and they have excellent irradiation-swelling resistance. However, the mechanism of irradiation-swelling of F/M steels is still unclear. We use a first-principles method to reveal the influence of irradiation defects, i.e., Frenkel pair including atomic vacancy and self-interstitial atom, on the change of lattice volume of Fe-13Cr lattice. It is found that vacancy causes lattice contraction, while a self-interstitial atom causes lattice expansion. The overall effect of a Frenkel pair on the change of lattice volume is lattice expansion, leading to swelling of the alloy. Furthermore, the diffusion properties of point defects in Fe-13Cr are investigated. Based on the diffusion barriers of the vacancies and interstitial atoms, we find that the defects in Fe-13Cr drain out to surfaces/grain boundaries more efficiently than those in pure α-Fe do. Therefore, the faster diffusion of defects in Fe-13Cr is one of important factors for good swelling resistance of Fe-13Cr compared to pure α-Fe.

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“…(i) In the fields of solid oxidation and corrosion, there are always many compounds (elements, oxides, hydroxides, oxyhydroxides, etc.) to consider [25][26][27][28][29][30] and each composition may have many polymorphs; [31][32][33] (ii) In the high-pressure physics field, not only a wide range of volumes but also a large number of complex phases should be examined; [34][35][36] (iii) For the metallic alloys field, the thermodynamics and mechanics of many phases at variable composition and temperature are always of concern; [37][38][39] (iv) In the perovskite oxides, [40][41][42] ternary ceramics exhibit complex structures and large unit cells. The phonon calculations for an individual structure is already quite time consuming, not to mention the calculation of anharmonic properties in low-symmetry polymorphs; and…”

Section: Introductionmentioning

confidence: 99%

An efficient ab-initio quasiharmonic approach for the thermodynamics of solids

Huang

Tennessen

et al. 2016

Computational Materials Science

108

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A first-principles approach called the self-consistent quasiharmonic approximation (SC-QHA) method is formulated to calculate the thermal expansion, thermomechanics, and thermodynamic functions of solids at finite temperatures with both high efficiency and accuracy. The SC-QHA method requires fewer phonon calculations than the conventional QHA method, and also facilitates the convenient analysis of the microscopic origins of macroscopic thermal phenomena. The superior performance of the SC-QHA method is systematically examined by comparing it with the conventional QHA method and experimental measurements on silicon, diamond, and alumina. It is then used to study the effects of pressure on the anharmonic lattice properties of diamond and alumina. The thermal expansion and thermomechanics of Ca3Ti2O7, which is a recently discovered important ferroelectric ceramic with a complex crystal structure that is computationally challenging for the conventional QHA method, are also calculated using the formulated SC-QHA method. The SC-QHA method can significantly reduce the computational expense for various quasiharmonic thermal properties especially when there are a large number of structures to consider or when the solid is structurally complex. It is anticipated that the algorithm will be useful for a variety of fields, including oxidation, corrosion, high-pressure physics, ferroelectrics, and high-throughput structure screening when temperature effects are required to accurately describe realistic properties.

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Mechanical properties of bcc Fe-Cr alloys by first-principles simulations

Cited by 22 publications

References 33 publications

Heats of formation and stress–strain relationship of Fe–Cr solid solutions from a constructed Fe–Cr potential

Heats of formation and stress–strain relationship of Fe–Cr solid solutions from a constructed Fe–Cr potential

First-Principles Calculations to Investigate the Influence of Irradiation Defects on the Swelling Behavior of Fe-13Cr Alloys

An efficient ab-initio quasiharmonic approach for the thermodynamics of solids

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