Atomistic modelling of zirconium and silicon segregation at twist and tilt grain boundaries in molybdenum

Lenchuk, Olena; Rohrer, Jochen; Albe, Karsten

doi:10.1007/s10853-015-9494-y

Cited by 18 publications

(5 citation statements)

References 48 publications

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“…Also past ab initio studies had a special focus on C and O segregation. Two studies on impurity segregation in Mo are already available: Janisch et al [15] showed that B and C enhance cohesion while N and O decrease cohesion at a GB, which is in accordance with Lenchuk et al [16], who also predicted embrittlement for O and Si. More studies are available concerning impurity segregation in W: Zhou et al [17] predicted increased GB cohesion for C at GBs.…”

Section: Introductionsupporting

confidence: 63%

“…The data from Lenchuk et al [16] compares well for Si and deviates somewhat for O, for which an even stronger tendency for decohesion is predicted. These small deviations may arise from the use of a different GB (Σ5(1 0 0) [0 1 3]), since especially the segregation energy to the [0 1 3] surface is expected to differ from our segregation energy to the [1 1 1] surface.…”

Section: Comparison To Data From Literaturementioning

confidence: 77%

“…FS segregation energies E i seg,FS (panel (a)) and GB segregation energies E i seg,GB (panel (b)) for substitutional (sites 1-3) and interstitial (site 0) positions and the resulting strength of embrittlement SE for Mo (panel(c)). For the strength of embrittlement a comparison to Janisch[15] and Lenchuk[16] is given.…”

mentioning

confidence: 99%

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Ab initiosearch for cohesion-enhancing impurity elements at grain boundaries in molybdenum and tungsten

Scheiber

Pippan

Puschnig

et al. 2016

Modelling Simul. Mater. Sci. Eng.

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We report high throughput density functional theory (DFT) calculations to simulate segregation of s- and p-elements in Mo and W. First, the preference of solutes for interstitial or substitutional positions in the bulk is evaluated and then the segregation energies for the solutes to interstitial and different substitutional sites at a grain boundary (GB) and a free surface (FS) are computed. We show that several solutes change their site preference from substitutional to interstitial position upon segregation to the GB. With the segregation energies to GB and FS, the changes in cohesion can be calculated and GB cohesion enhancing solutes can be identified. The results show striking similarity for both W and Mo. In addition, we collected the available literature data from experimental and theoretical side, which we consequently compare to our results. From our results and the comparison to literature, we identify B, C and Be as potential alloying additions for an increased GB cohesion in Mo and W.

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Section: Introductionsupporting

confidence: 63%

Section: Comparison To Data From Literaturementioning

confidence: 77%

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Ab initiosearch for cohesion-enhancing impurity elements at grain boundaries in molybdenum and tungsten

Scheiber

Pippan

Puschnig

et al. 2016

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 99%

“…Molybdenum (Mo) and its alloys have excellent high temperature performance, such as high temperature strength, high creep resistance, low thermal expansion coefficient, and high thermal conductivity [1,2,3]. Thus, they have been widely used as high-temperature components in the aerospace industry, the nuclear industry, metal processing, and other fields [3,4,5]. However, the major drawbacks related to the inherent brittleness and high ductile-brittle transition temperature (DBTT) of Mo alloys not only lead to poor toughness at room temperature, but also to inadequate ductility and strength at high temperature, which greatly limits the widespread application of Mo and its alloys.…”

Section: Introductionmentioning

confidence: 99%

Fabrication of La2O3 Uniformly Doped Mo Nanopowders by Solution Combustion Synthesis Followed by Reduction under Hydrogen

Qin

Zhang

et al. 2018

Materials

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This work reports the preparation of La2O3 uniformly doped Mo nanopowders with the particle sizes of 40–70 nm by solution combustion synthesis and subsequent hydrogen reduction (SCSHR). To reach this aim, the foam-like MoO2 precursors (20–40 nm in size) with different amounts of La2O3 were first synthesized by a solution combustion synthesis method. Next, these precursors were used to prepare La2O3 doped Mo nanopowders through hydrogen reduction. Thus, the content of La2O3 used for doping can be accurately controlled via the SCSHR route to obtain the desired loading degree. The successful doping of La2O3 into Mo nanopowders with uniform distribution were proved by X-ray photon spectroscopy and transmission electron microscopy. The preservation of the original morphology and size of the MoO2 precursor by the La2O3 doped Mo nanopowders was attributed to the pseudomorphic transport mechanism occurring at 600 °C. As shown by X-ray diffraction, the formation of Mo2C impurity, which usually occurs in the direct H2 reduction process, can be avoided by using the Ar calcination-H2 reduction process, when residual carbon is removed by the carbothermal reaction during Ar calcination at 500 °C.

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Mo–Si Alloys Studied by Atomistic Computer Simulations Using a Novel Machine‐Learning Interatomic Potential: Thermodynamics and Interface Phenomena

Lenchuk,

Rohrer,

Albe

2024

Adv Eng Mater

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We present a machine‐learning interatomic potential for Mo‐Si alloys based on the Atomic Cluster Expansion (ACE) formalism, validate its performance and apply it for studying interface phenomena. Structural parameters, elastic constants and melting temperatures of the crystalline bcc Mo, diamond Si and stable Mo‐Si alloys (Mo3Si, Mo5Si3 and MoSi2) are calculated and compared to experimental values. Using the trained potential defect formation energies are calculated and the thermodynamic stability of various MoxSiy alloys is discussed with focus on Mo3Si. Finally, the intermixing between Mo and Si phases is studied by performing interface simulations of Mo|Si. The crystallization behavior of the Mo3Si phase provides additional evidence for the off‐stoichiometric composition of this intermetallic phase.This article is protected by copyright. All rights reserved.

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Atomistic modelling of zirconium and silicon segregation at twist and tilt grain boundaries in molybdenum

Cited by 18 publications

References 48 publications

Ab initiosearch for cohesion-enhancing impurity elements at grain boundaries in molybdenum and tungsten

Ab initiosearch for cohesion-enhancing impurity elements at grain boundaries in molybdenum and tungsten

Fabrication of La2O3 Uniformly Doped Mo Nanopowders by Solution Combustion Synthesis Followed by Reduction under Hydrogen

Mo–Si Alloys Studied by Atomistic Computer Simulations Using a Novel Machine‐Learning Interatomic Potential: Thermodynamics and Interface Phenomena

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