Strain-stress relationship and dislocation evolution of W–Cu bilayers from a constructed <i>n</i>-body W–Cu potential

Wei, W.; Chen, L; Gong, Hao; Fan, Jing

doi:10.1088/1361-648x/ab1a8a

Cited by 23 publications

(10 citation statements)

References 73 publications

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“…19,20 The calculations are performed in a plane-wave basis with the projector-augmented wave (PAW) method. 21–23 The local density approximation (LDA) with the inclusion of spin–orbit coupling (SOC) is chosen for the exchange and correlation functions, 24,25 which was proved to be effective in electronic structure calculation of the A7 structure (rhombohedral, space group no. 166.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Phonon spectrum and thermoelectric properties of square/octagon structure of bismuth monolayer

Han

et al. 2021

RSC Adv.

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Section: Theoretical Methodsmentioning

confidence: 99%

Phonon spectrum and thermoelectric properties of square/octagon structure of bismuth monolayer

Han

et al. 2021

RSC Adv.

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“…[22,23] The calculations are performed in a plane-wave basis with the projector-augmented wave (PAW) method. [24][25][26] The Perdew-Burke-Ernzerhof (PBE) [27] version of the generalized gradient approximation is adopted for the electron exchange and correlation and the kinetic energy cutoff of 500 eV is chosen for the plane-wave expansion of the wave functions. In addition, chemical bonding analyses based on the integration of crystal orbital Hamilton populations (ICOHP) and atomic charges derived from a local projection of the electronic wavefunction are performed with the LOBSTER code.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Effects of Bond Strength on the Electronic Structure and Thermoelectric Properties of β‐VA Monolayers (Sb, As, and P)

Zhang

Huang

et al. 2022

ChemNanoMat

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First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the integration of Crystal Orbital Hamilton Populations (À ICOHP), band structures, phonon spectrums, lattice thermal conductivities, electronic transport properties, Seebeck coefficients, and thermoelectric figure of merits of β-VA monolayers (Sb, As, and P). Calculations reveal that the thermoelectric properties increase with the decrease of the bond strength, which should be mainly due to the lower lattice thermal conductivity, suitable band gap, and weakened coupling of electrons and phonons. It is also found that the ZT value of the β-Sb monolayer for the electronic along the x direction is the best among the β-VA monolayers. Furthermore, the origin of the lowest lattice thermal conductivity of the β-Sb monolayer in the β-VA monolayers (Sb, As, and P) may be attributed to the more phonon scattering channels (P 3 ) and the lower phonon velocity (v).The derived results are in good agreement with other theoretical results in the literature, and could provide a deep understanding of thermoelectric properties of the β-VA monolayer materials.

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“…The EAM potential describes the interaction forces between Cu-Cu, W-Cu, and W-W in this paper, with their expressions shown in Eqs. ( 2) and (3) [35][36][37] and some of fitting parameters used here are shown in Table 3:…”

Section: Selection Of Potential Functionmentioning

confidence: 99%

Study of metal–ceramic WC/Cu nano-wear behavior and strengthening mechanism

Zheng¹,

Chen²,

Zhu³

et al. 2023

Chinese Phys. B

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In view of the inherent poor tribological properties of copper, the reinforcement of Copper Matrix Composites with WC particles presents a promising research area with significant industrial impact. Therefore, in that current study, a molecular dynamics approach was used to simulate the process of repeated friction of diamond grinding balls on WC/Cu composites, and the friction force, friction coefficient, abrasion depth, wear rate, abrasion morphology, von-Mises stress, internal defects, workpiece energy, and performance comparison of different layer thicknesses were systematically investigated during the multiple friction processes. It was found that the fluctuation amplitude of friction force, friction coefficient, and abrasion depth were smaller and the fluctuation frequency was larger during the initial friction, whereas near the WC phase, extreme values of the above parameters appeared and the von-Mises stress was highly concentrated while the workpiece energy continued to increase. With the repeated friction, as the number of times of friction increases, the friction force, friction coefficient, and abrasion depth fluctuation amplitude increases, the fluctuation frequency decreases, the workpiece energy appears extreme near the WC phase, and a large number of dislocation plugging, the region is strengthened, with the distance between the grinding ball and the WC phase decreases, the more obvious the strengthening effect, the stronger the workpiece anti-wear ability.

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Strain-stress relationship and dislocation evolution of W–Cu bilayers from a constructed n-body W–Cu potential

Cited by 23 publications

References 73 publications

Phonon spectrum and thermoelectric properties of square/octagon structure of bismuth monolayer

Phonon spectrum and thermoelectric properties of square/octagon structure of bismuth monolayer

Effects of Bond Strength on the Electronic Structure and Thermoelectric Properties of β‐VA Monolayers (Sb, As, and P)

Study of metal–ceramic WC/Cu nano-wear behavior and strengthening mechanism

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