Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations

Wang, Linxia; Lai, King C.; Huang, Li; Evans, James W.; Han, Yong

doi:10.1016/j.susc.2019.121532

Cited by 21 publications

(9 citation statements)

References 112 publications

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“…The required cleave energy E c is calculated (using the formula mentioned by Wang et al) to be E c = 0.88 J m À2 . 51 Similar to HgTe, the low dimensional phase of AgSrBi exhibits a semi-conducting nature with a global gap of 0.19 eV along the high symmetry point G in the BZ (as evident from Fig. 3(c) and 4(e)).…”

Section: Papermentioning

confidence: 82%

A first-principles investigation of pressure induced topological phase transitions in half-Heusler AgSrBi

et al. 2022

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Section: Papermentioning

confidence: 82%

A first-principles investigation of pressure induced topological phase transitions in half-Heusler AgSrBi

et al. 2022

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“…In order to calculate interfacial energies of M 23 C 6 /M 7 C 3 and M 23 C 6 /Fe interfaces with and without boron, surface energies of Fe 13 Cr 10 C 6 (1 1 1) slab, Fe 13 Cr 10 C 5 B (1 1 1) slab, Cr 4 Fe 3 C 3

(1 \bar{1} 00)

slab and Fe (1 1 0) slab are needed. The surface energy can be given as the following equation 38 :

\begin{matrix} σ = \frac{1}{2 A} (E_{slab} ‐ n E_{bulk}), \end{matrix}

where

E_{slab}

denotes the energy of the slab after fully relaxation, n is the number of unit cells in the slab,

E_{bulk}

is the energy of a bulk unit cell, A is the surface area. The calculated σ is an average surface energy of the two terminal surfaces of a slab.…”

Section: Resultsmentioning

confidence: 99%

Promoting in situ formation of core‐shell structured carbides in high‐Cr cast irons by boron addition

Tang

Tang³

et al. 2021

J Am Ceram Soc

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M7C3 carbide is an important reinforcing phase in high‐Cr cast irons, ferrous alloys, metal‐matrix composites, and hardfacing overlays. However, the mismatch at the carbide/matrix interface due to the differences in structure and mechanical strength between the carbide and metallic matrix may lower the resistance of the material to mechanical attack, such as wear, corresponding to increased risk of interfacial failure or the role of the interfacial mismatch as a stress raiser for crack initiation. Recent studies on high‐Cr cast irons (HCCI; Fe‐45%Cr‐%C series) show that core(M7C3)‐shell(M23C6) structured carbides (CSSCs) help minimize the misfit stress at the interface between carbide and matrix, thus enhancing their resistance to wear. However, such core‐shell structured carbide does not always form. It is of importance to understand the mechanism responsible for the formation of CSSC for maximized benefits. In this study, we conducted thermodynamic analysis to investigate the conditions for in situ forming CSSCs in HCCIs and determine the probability of generating CSSCs through alloying elements. Both thermodynamic analysis and first‐principles calculations demonstrate that the core‐shell structured carbide can be in situ formed in HCCIs by alloying with elements such as boron, which increases the stability of M23C6 with lowered energy. Relevant experiments were performed to verify the theoretical analysis and prediction.

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“…The interatomic forces were minimized to 0.005 eV Å −1 for structural optimizations. Furthermore, the surface energy γ 49 of a slab is defined as γ = 1/2 A ( E slab − Nμ bulk )where A is the surface area, E slab is the total energy of the relaxed slab, and Nμ bulk is the energy of an equal number of bulk atoms.…”

Section: Methodsmentioning

confidence: 99%

A carbon capture and storage technique using gold nanoparticles coupled with Cu-based composited thin film catalysts

Onuma

Huang

Yen

et al. 2022

Sustainable Energy Fuels

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Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations

Cited by 21 publications

References 112 publications

A first-principles investigation of pressure induced topological phase transitions in half-Heusler AgSrBi

A first-principles investigation of pressure induced topological phase transitions in half-Heusler AgSrBi

Promoting in situ formation of core‐shell structured carbides in high‐Cr cast irons by boron addition

A carbon capture and storage technique using gold nanoparticles coupled with Cu-based composited thin film catalysts

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