First-principles study of Mn, Al and C distribution and their effect on stacking fault energies in fcc Fe

Medvedeva, N. I.; Park, M.S.; Aken, David C. Van; Medvedeva, Julia E.

doi:10.1016/j.jallcom.2013.08.089

Cited by 117 publications

(57 citation statements)

References 71 publications

(97 reference statements)

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“…Ab initio calculations employing density-functional theory (DFT) have been shown to be suitable for calculations of ordering energies in HMnS for several chemical compositions. For example, thermodynamic predictions of κ-phase stability [23], interface energies [24], stacking fault energies [25], and hydrogen trap sites [26] showed good agreement with the experimental data.…”

Section: Introductionmentioning

confidence: 55%

“…Ab initio calculations show that Al is preferentially situated in the second coordination sphere and Mn has a positive effect on the ordering energy level if it sits on a lattice position as a 1NN [22,25,33]. According to those studies, this means that the difference in ordering energy is so profound that the likelihood of a cell configuration that contains 1NN Al atoms instead of 2NN Al atoms or 2NN Mn atoms instead of 1NN Mn atoms is very low.…”

Section: Methodsmentioning

confidence: 99%

“…Other studies show that the interaction of carbon atoms with each other is very repulsive and, thus, influences the diffusion behavior [4,25,[28][29][30], which also points to a coordination of carbon atoms in octahedral sites dependent of surrounding solute atoms. Additionally, the position of C also influences the stacking fault energy of the material [31].…”

Section: Introductionmentioning

confidence: 97%

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Ab Initio-Based Modelling of the Yield Strength in High-Manganese Steels

Sevsek

Bleck

2018

Metals

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An ab initio-based model for the strength increase by short-range ordering of C-Mn-Al clusters has been developed. The model is based on ab initio calculations of ordering energies. The impact of clusters on the yield strength of high-manganese austenitic steels (HMnS) is highly dependent on the configurational structure of the cells that carbon atoms will position themselves as interstitial atoms. The impact of the alloying elements C, Mn, and Al on the potential and actual increase in yield strength is analyzed. A model for the calculation of yield strengths of HMnS is derived that includes the impact of short-range ordering, grain size refinement, and solid solution strengthening. The model is in good agreement with experimental data and performs better than other models that do not include strengthening by short-range ordering.

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Section: Introductionmentioning

confidence: 55%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 97%

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Ab Initio-Based Modelling of the Yield Strength in High-Manganese Steels

Sevsek

Bleck

2018

Metals

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“…Энергия этого процесса была вычислена экспериментально в работах [12][13][14][15][16], на основе анализа которых можно сделать вывод, что ее величина лежит в интервале от 0.36 до 0.48 eV. Некоторые авторы ис-пользовали НМ-состояния для моделирования парамаг-нитного состояния, поскольку считали, что в парамаг-нитном состоянии магнитный момент равняется нулю и его можно использовать для моделирования парамаг-нитного состояния [17,18]. Ферромагнитное состояние разделяется на два магнитных состояния с большим и маленьким спином: ФМВС и ФМНС.…”

Section: Introductionunclassified

Ab initio моделирование энергии растворения и активности углерода в ГЦК-Fe

Ридный¹,

Мирзоев²,

Мирзаев³

2017

Физика Твердого Тела

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С использованием программного пакета WIEN2k проведено ab initio моделирование равновесной структуры и свойств ГЦК-железа с примесью углерода. Предложена методика, позволяющая провести моделирование магниторазупорядоченного состояния системы в рамках теории функционала плотности. В рамках данной методики проведен расчет величины энергии растворения углерода, которая составила 0.25 eV. Определены также энергии взаимодействия между атомами углерода, находящимися в первой, второй и третьей координационных сферах друг друга, которые составили E1=0.06 eV, E2=0.1 eV и E3=0.005 eV. Для проверки достоверности полученных значений энергий проведен расчет активности углерода методом Монте-Карло. Хорошее качественное согласие раcсчитанной активности с экспериментальными данными указывает на достоверность полученных энергетических параметров. Настоящая работа поддержана РНФ (грант N 16-19-10252). DOI: 10.21883/FTT.2017.07.44583.342

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“…However, there were only a few studies on the dependence of GSF energies on the concentration of substitutional elements. [16] Pioneering ab initio investigations for Fe-Cr-Ni alloys showed that a proper description of the paramagnetic state is crucial for an accurate description of the SFE of austenitic steels. [18] Recently using first-principles alloy theory, we established the GSF energies of paramagnetic γ-Fe as a function of temperature.…”

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confidence: 99%

First-principles prediction of the deformation modes in austenitic Fe-Cr-Ni alloys

Kim

et al. 2016

Applied Physics Letters

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First-principles alloy theory is used to establish the γ-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well with experiments. Combining our results with the recent plasticity theory based on the γ-surface, the stacking fault formation is predicted to be the leading deformation mechanism for alloys with effective stacking fault energy below ∼ 18 mJm −2 . Alloys with SFE above this critical value show both twinning and full slip at room temperature and twinning remains a possible deformation mode even at elevated temperatures, in line with observations. Keywords: Austenitic steels, γ-surface, First-principles theory, Plastic deformation modeThe stacking fault energy (SFE) of austenitic steels is an important physical parameter closely related to the dislocation-mediated plastic behaviors. Especially, in the so-called transformation-induced plasticity (TRIP) and twinninginduced plasticity (TWIP) steels, SFE is recognized as the fundamental parameter that determines the transition of plastic deformation mode from the γ-ǫ/α ′ martensite phase transformation to twinning. Extensive studies have been performed to establish the SFEs in various alloys and the effect of composition, temperature, grain size, strain rate, etc. on the SFE (see Ref.[1] and references therein). It was observed that the deformation-induced martensitic transformation is characteristic for alloys with negative or low SFE. Twinning is the effective deformation mode for intermediate SFE values placed roughly between 18 and 45 mJm −2 . For high SFEs, plasticity and strain hardening are controlled merely by the glide of full dislocation.[2] However, the upper limit for the TRIP mechanism is diverse in various studies. Sato et al. [3] and Allain et al. [4] suggested SFE values of 20 and 18 mJ m −2 , respectively, as the critical values in high-Mn steels separating the TRIP and TWIP mechanisms. Frommeyer et al. [5] reported that SFEs larger than about 25 mJm −2 lead to twinning in a stable γ phase, whereas SFEs smaller than about 16 mJm −2 result in ǫ-martensite formation. The SFE may be connected to the stability of the facecentered cubic (fcc) structure with respect to the hexagonalclosed packed (hcp) structures. Within the thermody- * Corresponding author Email addresses: songlu@utu.fi (Song Lu), sekk@postech.ac.kr (Se Kyun Kwon), levente@kth.se (Levente Vitos) namic approach, the SFE is calculated based on the OlsonCohen model [6], which separates the stacking fault formation energy into contributions from the Gibbs energy difference ∆G hcp−fcc and the interfacial energy σ between the fcc and hcp phases, viz.,where ρ is the molar surface density of the fcc (111) plane. In practice, the interfacial energies are often obtained as the difference between the measured SFE and the thermodynamically calculated ∆G hcp−fcc .[6] In this sense, the resulted interfacial energy includes all the errors between the measured SFE a...

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First-principles study of Mn, Al and C distribution and their effect on stacking fault energies in fcc Fe

Cited by 117 publications

References 71 publications

Ab Initio-Based Modelling of the Yield Strength in High-Manganese Steels

Ab Initio-Based Modelling of the Yield Strength in High-Manganese Steels

Ab initio моделирование энергии растворения и активности углерода в ГЦК-Fe

First-principles prediction of the deformation modes in austenitic Fe-Cr-Ni alloys

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