Study of the effect of grain size on melting temperature of Al nanocrystals by molecular dynamics simulation

Noori, Zahra; Panjepour, Masoud; Ahmadian, Mehdi

doi:10.1557/jmr.2015.109

Cited by 20 publications

(14 citation statements)

References 32 publications

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“…As shown in Figure 1, for the melting process of nanocrystalline gold with a mean grain size of 14 nm, the melting originates from the grain boundaries to the inner grain, similar to the other simulations for Ag and Al. 36 In Figure 2, the localized changes of structures near the melting point are shown by common neighbor analysis, polyhedral template matching, and displacement magnitude matching analysis. From common neighbor analysis, with the increase of temperature, the atoms in the inner grain become active and the structure deviates from fcc.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…34 Noori et al reported that for Al nanocrystals with a grain size of more than 14 nm, the melting point is constant and similar to that of perfect crystals. 36 Results on Cu bicrystals imply that the melting point is connected with types and angles of grain boundaries. 33,37 Here, we explore the process and trends for metal nanocrystal melting by analyzing the melting of nanocrystalline Au with a mean grain size from 1.7 to 23 nm with MD simulations.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Some models based on the GB energy have been proposed. , The related experimental results are still limited, , while molecular dynamics (MD) simulations have taken an important role to understand the size-related phenomena in nanocrystalline materials. ,,, Previous studies have provided evidence that melting starts from the GB to the inner grain. , However, the melting temperature does not follow the simple rule that melting point has a linear dependence with the reciprocal particle size, , as has been discussed for isolated nanoparticles. , Results on nanocrystalline Ag indicated that the melting temperature almost remains a constant when the grain size is less than 3 nm . Noori et al reported that for Al nanocrystals with a grain size of more than 14 nm, the melting point is constant and similar to that of perfect crystals . Results on Cu bicrystals imply that the melting point is connected with types and angles of grain boundaries. , …”

Section: Introductionmentioning

confidence: 99%

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Melting of Nanocrystalline Gold

Liu¹,

Fan²,

Shi

et al. 2018

J. Phys. Chem. C

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We report atomistic simulations of the melting of nanocrystalline gold with mean grain sizes from 1.7 to 23 nm. Analysis of the structural changes near melting point at the atomic scale confirms that in the melting process, the solid−liquid interface sweeps rapidly from grain boundary into inner grain as the temperature increases. We find a linear relation between the melting point and the reciprocal grain size for the larger grain size samples, above 7.7 nm, similar to the observations in nanoparticles. However, based on the critical Lindemann ratio, the grain boundaries in these cases should be liquefied at very low temperature (less than 800 K for grain size of 9.7 nm). At a small grain size, this relation between grain size and melting temperature was broken. In particular, at grain sizes below 4 nm, the melting point was found to be approximately constant. It was proposed that the growth and/or merging of grains at low temperature far from melting was contributed to this observation.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Melting of Nanocrystalline Gold

Liu¹,

Fan²,

Shi

et al. 2018

J. Phys. Chem. C

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“…The temperatures from solid to liquid phase transition are about 1670 K and 1540 K for the crystalline and polycrystalline models, respectively. In Noori’s study 26 , the MD simulation was utilized to realize the effect of grain size on the melting temperature of Al nanocrystals. Their results show that the melting temperature becomes lower when the grain size is smaller.…”

Section: Introductionmentioning

confidence: 99%

How atoms of polycrystalline Nb20.6Mo21.7Ta15.6W21.1V21.0 refractory high-entropy alloys rearrange during the melting process

Shih

2022

Sci Rep

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The melting mechanism of single crystal and polycrystalline Nb20.6Mo21.7Ta15.6W21.1V21.0 refractory high entropy alloys (RHEAs) were investigated by the molecular dynamics (MD) simulation using the second-nearest neighbor modified embedded-atom method (2NN MEAM) potential. For the single crystal RHEA, the density profile displays an abrupt drop from 11.25 to 11.00 g/cm3 at temperatures from 2910 to 2940 K, indicating all atoms begin significant local structural rearrangement. For polycrystalline RHEAs, a two-stage melting process is found. In the first melting stage, the melting of the grain boundary (GB) regions firstly occurs at the pre-melting temperature, which is relatively lower than the corresponding system-melting point. At the pre-melting temperature, most GB atoms have enough kinetic energies to leave their equilibrium positions, and then gradually induce the rearrangement of grain atoms close to GB. In the second melting stage at the melting point, most grain atoms have enough kinetic energies to rearrange, resulting in the chemical short-ranged order changes of all pairs.

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“…The temperatures from solid to liquid phase transition are about 1670 K and 1540 K for the crystalline and polycrystalline models, respectively. In Noori's study [19], the MD simulation was utilized to realize the effect of grain size on the melting temperature of Al nanocrystals. Their results show that the melting temperature becomes lower when the grain size is smaller.…”

Section: Introductionmentioning

confidence: 99%

How Atoms of Polycrystalline Nb 20.6 Mo 21.7 Ta 15.6 W 21.1 V 21.0 refractory High-Entropy Alloys Rearrange during the Melting Process

2021

Preprint

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The melting mechanism of single crystal and polycrystalline Nb 20.6 Mo 21.7 Ta 15.6 W 21.1 V 21.0 RHEAs was investigated by the molecular dynamics (MD) simulation using the 2NN MEAM potential. For the single crystal RHEA, the density profile displays an abrupt drop from 11.25 to 11.00 g/cm 3 at temperatures from 2910 to 2940 K, indicating all atoms begin significant local structural rearrangement. For polycrystalline RHEAs, a two-stage melting process is found. In the first melting stage, the melting of the grain boundary (GB) regions firstly occurs at the pre-melting temperature, which is relatively lower than the corresponding system-melting point. At the pre-melting temperature, most GB atoms have enough kinetic energies to leave their equilibrium positions, and then gradually induce the rearrangement of grain atoms close to GB. In the second melting stage at the melting point, most grain atoms have enough kinetic energies to rearrange, resulting in the chemical short-ranged order (CSRO) changes of all pairs.

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Study of the effect of grain size on melting temperature of Al nanocrystals by molecular dynamics simulation

Abstract: Abstract

Cited by 20 publications

References 32 publications

Melting of Nanocrystalline Gold

Melting of Nanocrystalline Gold

How atoms of polycrystalline Nb20.6Mo21.7Ta15.6W21.1V21.0 refractory high-entropy alloys rearrange during the melting process

How Atoms of Polycrystalline Nb 20.6 Mo 21.7 Ta 15.6 W 21.1 V 21.0 refractory High-Entropy Alloys Rearrange during the Melting Process

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