The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation

Qin, Jingyu; Li, Xinxin; Wang, Jin; Pan, Shaopeng

doi:10.1063/1.5067295

Cited by 13 publications

(3 citation statements)

References 68 publications

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“…The values for the parameters used in the model are taken from Refs. [14][15][16][17]. The value d SiC,0 was calculated from the experimental observations of Voytovych et al [13].…”

Section: Implications Of the Modelmentioning

confidence: 99%

Liquid metal infiltration of silicon based alloys into porous carbonaceous materials. Part I: Modelling of channel filling and reaction phase formation

Naikade

Ortona

Graule

et al. 2022

Journal of the European Ceramic Society

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“…The values for the parameters used in the model are taken from Refs. [14][15][16][17]. The value d SiC,0 was calculated from the experimental observations of Voytovych et al [13].…”

Section: Implications Of the Modelmentioning

confidence: 99%

Liquid metal infiltration of silicon based alloys into porous carbonaceous materials. Part I: Modelling of channel filling and reaction phase formation

Naikade

Ortona

Graule

et al. 2022

Journal of the European Ceramic Society

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“…Predicted temperature dependence of calculated self-diffusion coefficients derived from cBΩ model (red lines) Vs published experimental data in α, δ, ϒ and ε -Fe [190][191][192].…”

Section: Figure -5mentioning

confidence: 64%

“…It is seldom observed in alloys (such as steels) hence corresponding self-diffusion coefficient is seldom measured. Various models such as Zener model [189], cBΩ [190][191][192] are employed to measure this.…”

Section: Self-diffusion Coefficientmentioning

confidence: 99%

Plasma Facing Material by Self-Interstitial Solid Solution Strengthening – Problem, Proposition, and a Solution

Rafique¹

2020

Preprint

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Bubble (point defect) – a precursor of fuzz or under dense nanostructure formation is crystal lattice defect. Suitable selection of crystal lattice which inhibit Frenkel pair generation and intrinsically promotes selfinterstitial solid solution strengthening contributes effectively towards making plasma facing material. For this, interstitial sites, their size, amount / fraction, positions, tendency of occupation and diffusion parameters (e.g. activation energies (Q), activation volumes) are determined. Fcc iron carbon alloys (austenitic stainless steels AISI / SAE 321, fcc structure, Pearson code cF4, space group Fm3̅m) are proposed as suitable candidates. Along with their room temperature fcc structure having 12 interstitial positions (4 octahedral, 6 coordination sites and 8 tetrahedral, 4 coordination sites / unit cell) to allow insertion of self (iron) atoms, they have excellent corrosion resistance, thermal conductivity, and nonmagnetic properties. After their melting, casting, and machining to required dimensions and geometry, stabilizing heat treatment is applied to precipitate all carbon as TiC and prevent formation of Cr23C6 (sensitization). This resist heat and surface degradation and yield excellent architecture which not only inhibit Frankel pair generation but will also allow bulk assimilation or surface annihilation (loop punching) of this lattice point defect. A superior thermal, fluid, and structural design augment above

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Molecular Dynamics Simulation of Diffusion Behavior in Liquid Sn and Pb

Shiinoki,

Hirata,

Suzuki

2023

Metall Mater Trans B

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This study aimed to clarify the effect of a unique structure with a “shoulder,” which represents a hump on the high wave vector side of the first peak of static structure factor, in liquid Sn (liq-Sn) on the self-diffusion behavior through molecular dynamics (MD) simulation. The MD simulations of liq-Sn at 573 K and liquid Pb (liq-Pb) at 773 K were performed for comparison. The former and latter were selected as element with and without shoulder structure and reliable self-diffusion coefficients in liquid have been measured in both elements. The calculated self-diffusion coefficients of liq-Sn and liq-Pb were reproduced as the same order of magnitude with the referred reliable data of diffusion coefficients, which were obtained by experiments on the ground. The microscopic diffusion behavior of liq-Sn is unlike that of the hard-sphere model because the atoms become sluggish in the range that corresponds to the shoulder appearing in the pair distribution function of liq-Sn as well as in the structure factor of liq-Sn based on the local atomic configurations and time-series analyses of individual atoms. Therefore, the velocity autocorrelation function (VACF) converges to zero more rapidly than that of liq-Pb, and it is reproduced by the hard-sphere model. However, the macroscopic diffusion behavior of liq-Sn expressed by the self-diffusion coefficient is the same as that of the hard-sphere model with the non-correlation of the VACF in the long time.

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The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation

Cited by 13 publications

References 68 publications

Liquid metal infiltration of silicon based alloys into porous carbonaceous materials. Part I: Modelling of channel filling and reaction phase formation

Liquid metal infiltration of silicon based alloys into porous carbonaceous materials. Part I: Modelling of channel filling and reaction phase formation

Plasma Facing Material by Self-Interstitial Solid Solution Strengthening – Problem, Proposition, and a Solution

Molecular Dynamics Simulation of Diffusion Behavior in Liquid Sn and Pb

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