First-principles modeling of complexions at the phase boundaries in Ti-doped WC-Co cemented carbides at finite temperatures

Fransson, Erik; Gren, Martin; Larsson, Henrik; Wahnström, Göran

doi:10.1103/physrevmaterials.5.093801

Cited by 5 publications

(2 citation statements)

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“…It is worth noting that Wahnström and coworkers have developed an elegant and sophisticated approach to compute interfacial diagrams based on first‐principles methods for coherent transition metal (e.g., Ti, Co, or Cr) doped WC–Co interfaces at finite temperatures. [ 138–141 ] We also note that extensive studies used DFT‐based methods to construct the stability diagrams for surfaces and coherent interfaces at 0 K (see, e.g., Wang et al [ 142–144 ] and many others), which are beyond the scope of this perspective article. However, first‐principles‐based methods have not yet been applied to calculate GB diagrams at finite temperatures.…”

Section: Other Simplified Methods and Models To Construct Gb Diagrams...mentioning

confidence: 99%

Computing grain boundary “phase” diagrams

Luo

2023

Interdisciplinary Materials

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Grain boundaries (GBs) can be treated as two‐dimensional (2‐D) interfacial phases (also called “complexions”) that can undergo interfacial phase‐like transitions. As bulk phase diagrams and calculation of phase diagram (CALPHAD) methods serve as a foundation for modern materials science, we propose to extend them to GBs to have equally significant impacts. This perspective article reviews a series of studies to compute the GB counterparts to bulk phase diagrams. First, a phenomenological interfacial thermodynamic model was developed to construct GB lambda diagrams to forecast high‐temperature GB disordering and related trends in sintering and other properties for both metallic and ceramic materials. In parallel, an Ising‐type lattice statistical thermodynamic model was utilized to construct GB adsorption (segregation) diagrams, which predicted first‐order GB adsorption transitions and critical phenomena. These two simplified thermodynamic models emphasize the GB structural (disordering) and chemical (adsorption) aspects, respectively. Subsequently, hybrid Monte Carlo and molecular dynamics atomistic simulations were used to compute more rigorous and accurate GB “phase” diagrams. Computed GB diagrams of thermodynamic and structural properties were further extended to include mechanical properties. Moreover, machine learning algorithms were combined with atomistic simulations to predict GB properties as functions of four independent compositional variables and temperature in a 5‐D space for a given GB in high‐entropy alloys or as functions of five GB macroscopic (crystallographic) degrees of freedom plus temperature and composition for a binary alloy in a 7‐D space. Other relevant studies are also examined. Future perspective and outlook, including two emerging fields of high‐entropy grain boundaries (HEGBs) and electrically (or electrochemically) induced GB transitions, are discussed.

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Section: Other Simplified Methods and Models To Construct Gb Diagrams...mentioning

confidence: 99%

Computing grain boundary “phase” diagrams

Luo

2023

Interdisciplinary Materials

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“…At the locations of either carbide/carbide grain boundaries or carbide/binder phase boundaries, anisotropies, that is, property difference by referring to the orientation or Miller index of crystallographic planes, are intact [22]. Among these anisotropies, energy anisotropy [23,24] would determine the boundary ehaviour at both fabrication and employment stage, and shape anisotropy (for example, the equiaxed-like or plate-like morphology of carbide crystals) [25][26][27] can be regarded as the consequence of population difference of different crystallographic planes. On a statistical level, performance control of cemented carbides via optimization of anisotropies at boundary locations is the so-called "grain boundary engineering" [28,29], which mainly considers CSL boundaries with Σ values lower than 30.…”

Section: Introductionmentioning

confidence: 99%

Characterization of grain boundary character distribution in cemented carbides via a stereological method

Xiu-gan

Yuan

2022

PAC

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This paper reports the interdisciplinary approach of simultaneous use of a stereological method, namely the five parameter analysis (FPA) method and the grain boundary character distribution (GBCD) in cemented carbides. There are six major aspects: i) the background and motivations of the interdisciplinary approach, ii) the principle of the FPA method, iii) orientation texture of boundary planes with specific misorientations via ?(?g, n) mode in cemented carbide, iv) orientation texture of habit planes regardless of misorientations via ?(n) mode in cemented carbide, v) application of the FPA method to serial cemented carbide samples and vi) boundary sort methods before using the FPA method. The work aims at presenting beneficial reference for studying structural and distribution features of special coincidence site lattice (CSL) boundaries in a statistical manner, and in turn increasing the knowledge about the structure-property relationship in cemented carbides.

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Algorithm for density of angle distribution in random sections of polyhedron

Konstantinova,

Shchur

2024

Expert Systems with Applications

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First-principles modeling of complexions at the phase boundaries in Ti-doped WC-Co cemented carbides at finite temperatures

Cited by 5 publications

References 40 publications

Computing grain boundary “phase” diagrams

Computing grain boundary “phase” diagrams

Characterization of grain boundary character distribution in cemented carbides via a stereological method

Algorithm for density of angle distribution in random sections of polyhedron

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