Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation

Ma, Duancheng; Friák, Martin; Pezold, J. von; Raabe, Dierk; Neugebauer, Jörg

doi:10.1016/j.actamat.2014.10.044

Cited by 54 publications

(37 citation statements)

References 51 publications

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“…However, their respective signs matters for the third term (the cross-term), which can contribute either to enhance or to decrease the strength. Similar conclusions have been obtained by Yasi et al [39] and Ma et al [75], who adopt a slightly different expression for the interaction of the solute between the two partials, considering a slip misfit parameter…”

Section: Additional Core Contribution: Interaction Withsupporting

confidence: 75%

“…In fact, the present theory does not exclude screw dislocations from consideration, and the entire model can be applied to screw dislocations. This was pursued by Ma et al, who showed strengthening of the screw dislocation in Al to be fairly comparable to that of the edge [75]. This result would seem surprising at first, since the screw dislocation has no long-range pressure field to interact with the solute misfit volume.…”

Section: Contribution Of Screw Dislocations To Solutementioning

confidence: 84%

“…An alternative to direct calculations that improves the interaction description within the core zone without adding too much complexity is to consider also the interaction of the solute with the stacking fault in this region. This has been done in the work of Yasi et al [39] and Ma et al [75] for dilute binary alloys, and we discuss the dilute binary case for simplicity. The total interaction energy for the solute n at a given position (x i , y j ) becomes the sum of the misfit term and a stacking fault term…”

Section: Additional Core Contribution: Interaction Withmentioning

confidence: 99%

“…In the various applications shown in this paper, we have seen that the dislocation core structure is important, and this has been raised by other authors [39,75]. To study its influence, we thus parameterize the Burgers vector distribution along the glide plane by two Gaussian peaks, each of standard…”

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confidence: 99%

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Solute strengthening in random alloys

et al. 2017

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Random solid solution alloys are a broad class of materials that are used across the entire spectrum of engineering metals, whether as stand-alone materials (e.g. Al-5xxx alloys) or as the matrix in precipitatestrengthening materials (e.g. Ni-based superalloys). As a result, the mechanisms of, and prediction of, strengthening in solid solutions has a long history. Many concepts have been developed and important trends identified but predictive capability has remained elusive. In recent years, a new theory has been developed that builds on one historical model, the Labusch model, in important ways that lead to a well-defined model valid for random solutions with arbitrary numbers of components and compositions. The new theory uses first-principles-computed solute/dislocation interaction energies as input, from which specific predictions emerge for the yield strength and activation volume as a function of alloy composition, temperature, and strain-rate. Being a general model for materials that otherwise have a low Peierls stress, it has broad application and has been successfully applied to Al-X alloys, Mg-Al, twinning in Mg alloys, and recently fcc High-Entropy Alloys. Here, the new theory is presented in a general and systematic manner. Approximations and limiting cases that reduce the complexity and facilitate understanding are introduced, and help relate the new model to various physical features present among the historical array of models. The quantitative predictions of the model in the various materials above is then demonstrated.

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Section: Additional Core Contribution: Interaction Withsupporting

confidence: 75%

Section: Contribution Of Screw Dislocations To Solutementioning

confidence: 84%

Section: Additional Core Contribution: Interaction Withmentioning

confidence: 99%

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confidence: 99%

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Solute strengthening in random alloys

et al. 2017

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“…The first models that attempted to quantify this effect were introduced about seven decades ago; 1-4 since then, many refinements have been proposed, continuing to the present. [5][6][7][8][9][10][11][12][13][14][15] Recently, complex solid solutions comprising multiple principal elements, often referred to as high-entropy alloys (HEAs), a name coined by Yeh et al [Ref. 16], have been receiving tremendous attention in the literature [e.g., Refs.…”

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confidence: 99%

Atomic displacement in the CrMnFeCoNi high-entropy alloy – A scaling factor to predict solid solution strengthening

et al. 2016

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Although metals strengthened by alloying have been used for millennia, models to quantify solid solution strengthening (SSS) were first proposed scarcely seventy years ago. Early models could predict the strengths of only simple alloys such as dilute binaries and not those of compositionally complex alloys because of the difficulty of calculating dislocation-solute interaction energies. Recently, models and theories of SSS have been proposed to tackle complex high-entropy alloys (HEAs). Here we show that the strength at 0 K of a prototypical HEA, CrMnFeCoNi, can be scaled and predicted using the root-mean-square atomic displacement, which can be deduced from X-ray diffraction and first-principles calculations as the isotropic atomic displacement parameter, that is, the average displacements of the constituent atoms from regular lattice positions. We show that our approach can be applied successfully to rationalize SSS in FeCoNi, MnFeCoNi, MnCoNi, MnFeNi, CrCoNi, CrFeCoNi, and CrMnCoNi, which are all medium-entropy subsets of the CrMnFeCoNi HEA.

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Atomistic Modeling‐Based Design of Novel Materials

Holec¹,

Zhou

Riedl

et al. 2017

Adv Eng Mater

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Modern materials science increasingly advances via a knowledge-based development rather than a trialand-error procedure. Gathering large amounts of data and getting deep understanding of non-trivial relationships between synthesis of materials, their structure and properties is experimentally a tedious work. Here, theoretical modeling plays a vital role. In this review paper we briefly introduce modeling approaches employed in materials science, their principles and fields of application. We then focus on atomistic modeling methods, mostly quantum mechanical ones but also Monte Carlo and classical molecular dynamics, to demonstrate their practical use on selected examples. of the Deutsche Forschungsgemeinschaft (DFG). D.M. acknowledges the Collaborative Research Center SFB-TR 87/2 "Pulsed high power plasmas for the synthesis of nanostructured functional layers" of the DFG. The computational results presented have been achieved in part using the Vienna Scientific Cluster (VSC).

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Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation

Cited by 54 publications

References 51 publications

Solute strengthening in random alloys

Solute strengthening in random alloys

Atomic displacement in the CrMnFeCoNi high-entropy alloy – A scaling factor to predict solid solution strengthening

Atomistic Modeling‐Based Design of Novel Materials

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