Stability and elasticity of metastable solid solutions and superlattices in the MoN–TaN system: First-principles calculations

Koutná, Nikola; Holec, David; Friák, Martin; Mayrhofer, P.H.; Šob, Mojmı́r

doi:10.1016/j.matdes.2018.02.033

Cited by 34 publications

(20 citation statements)

References 83 publications

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“…Similar concepts are often used in case of systems with any form of disorder (see e.g., Refs. [ 91 , 92 , 93 , 94 , 95 ]). The resulting cubic-symmetry elastic constants are

= 217 GPa,

= 131 GPa and

= 120 GPa.…”

Section: Resultsmentioning

confidence: 99%

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

et al. 2018

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We present an ab initio and atomistic study of the stress-strain response and elastic stability of the ordered Fe3Al compound with the D03 structure and a disordered Fe-Al solid solution with 18.75 at.% Al as well as of a nanocomposite consisting of an equal molar amount of both phases under uniaxial loading along the [001] direction. The tensile tests were performed under complex conditions including the effect of the lateral stress on the tensile strength and temperature effect. By comparing the behavior of individual phases with that of the nanocomposite we find that the disordered Fe-Al phase represents the weakest point of the studied nanocomposite in terms of tensile loading. The cleavage plane of the whole nanocomposite is identical to that identified when loading is applied solely to the disordered Fe-Al phase. It also turns out that the mechanical stability is strongly affected by softening of elastic constants C′ and/or C66 and by corresponding elastic instabilities. Interestingly, we found that uniaxial straining of the ordered Fe3Al with the D03 structure leads almost to hydrostatic loading. Furthermore, increasing lateral stress linearly increases the tensile strength. This was also confirmed by molecular dynamics simulations employing Embedded Atom Method (EAM) potential. The molecular dynamics simulations also revealed that the thermal vibrations significantly decrease the tensile strength.

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“…Similar concepts are often used in case of systems with any form of disorder (see e.g., Refs. [ 91 , 92 , 93 , 94 , 95 ]). The resulting cubic-symmetry elastic constants are

= 217 GPa,

= 131 GPa and

= 120 GPa.…”

Section: Resultsmentioning

confidence: 99%

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

et al. 2018

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“…WSi2 and MoSi2, which crystallize in the tetragonal C11b structure, form a coherent nanocomposite where two conventional cells of each materials are stacked one on top of the other along the [001] direction (the interfaces are perpendicular to this direction) and alternate. It should be emphasized that, due to the periodic boundary conditions, which are applied to all nanocomposites in our calculations, the simulated nanocomposites form so-called superlattices [57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78] when the atomic planes continue from one phase into another.…”

Section: Resultsmentioning

confidence: 99%

“…Similar concepts are often used in case of systems with any form of disorder (see, e.g., Refs. [59,88,89,90,91]). The resulting cubic-symmetry elastic constants are C11 = 217 GPa, C12 = 131 GPa and C44 = 120 GPa.…”

Section: Resultsmentioning

confidence: 99%

Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies

2018

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We applied first-principles electronic structure calculations to study structural, thermodynamic and elastic properties of nanocomposites exhibiting nearly perfect match of constituting phases. In particular, two combinations of transition-metal disilicides and one pair of magnetic phases containing the Fe and Al atoms with different atomic ordering were considered. Regarding the disilicides, nanocomposites MoSi2/WSi2 with constituents crystallizing in the tetragonal C11b structure and TaSi2/NbSi2 with individual phases crystallizing in the hexagonal C40 structure were simulated. Constituents within each pair of materials exhibit very similar structural and elastic properties and for their nanocomposites we obtained ultra-low (nearly zero) interface energy (within the error bar of our calculations, i.e., about 0.005 J/m2). The interface energy was found to be nearly independent on the width of individual constituents within the nanocomposites and/or crystallographic orientation of the interfaces. As far as the nanocomposites containing Fe and Al were concerned, we simulated coherent superlattices formed by an ordered Fe3Al intermetallic compound and a disordered Fe-Al phase with 18.75 at.% Al, the α-phase. Both phases were structurally and elastically quite similar but the disordered α-phase lacked a long-range periodicity. To determine the interface energy in these nanocomposites, we simulated seven different distributions of atoms in the α-phase interfacing the Fe3Al intermetallic compound. The resulting interface energies ranged from ultra low to low values, i.e., from 0.005 to 0.139 J/m2. The impact of atomic distribution on the elastic properties was found insignificant but local magnetic moments of the iron atoms depend sensitively on the type and distribution of surrounding atoms.

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“…Therefore, the nature of the reaction products of active element Ti and ZrO 2 is still unclear. Using first‐principles calculations, it is possible to study the bonding and reaction mechanisms of the interface from the scale of atoms and electrons. In this study, the bonding mechanism of Ti/ZrO 2 interface was studied by using the first principles calculation.…”

Section: Introductionmentioning

confidence: 99%

Study on the interfacial properties of active Ti element/ZrO₂ by using first principle calculation

Guo

Xue

Wei

et al. 2019

Int J Applied Ceramic Tech

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Ti element is an important active element in brazing Zirconia ceramic (ZrO 2 ) ceramic. Therefore, the interface bonding mechanism of Ti and ZrO 2 was studied by using first principles calculation. Two kinds of interfaces with different termination and stacking sequence were established, and the interfacial bonding mechanism was studied using work of adhesion (W ad ), electronic behavior and interface energy. The results show that in the O-terminated interface, Ti and O form a strong ion-covalent bond at the interface, and the W ad can reach 13.61 J/m 2 . In the Zr-terminated interface, Ti and Zr form a metal-covalent bond, and the W ad is 5.56 J/m 2 . At a temperature of 1123K, when the lnP O2 is larger than e −17 , the O-rich interface is more stable in thermodynamics. Therefore, under the experimental condition, the interface tends to form Ti-O compounds when ZrO 2 is brazed using Ag(Ti) filler metal. K E Y W O R D Selectron behavior, first principle calculation, interface bonding mechanism, work of adhesion, ZrO 2 /Ti

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Stability and elasticity of metastable solid solutions and superlattices in the MoN–TaN system: First-principles calculations

Cited by 34 publications

References 83 publications

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies

Study on the interfacial properties of active Ti element/ZrO₂ by using first principle calculation

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Stability and elasticity of metastable solid solutions and superlattices in the MoN–TaN system: First-principles calculations

Cited by 34 publications

References 83 publications

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies

Study on the interfacial properties of active Ti element/ZrO2 by using first principle calculation

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Study on the interfacial properties of active Ti element/ZrO₂ by using first principle calculation