Effects of finite temperature on the surface energy in Al alloys from first-principles calculations

Wang, Zhipeng; Chen, Dongchu; Fang, Qihong; Chen, Hong; Fan, Touwen; Liu, Bin; Liu, Feng; Tang, Pingying

doi:10.1016/j.apsusc.2019.02.127

Cited by 26 publications

(6 citation statements)

References 51 publications

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“…The surface property trends observed in this work are summarized as follows. All surface free energies decrease with increasing temperature, which is consistent with previous ab-initio [36,50] and MC/MD [9,15,16,53] calculations. Surface stresses also decrease with increasing temperature.…”

Section: Discussionsupporting

confidence: 91%

“…For reference, Fig. 4 also contains data from Density Functional Theory (DFT) for Fe by Schönecker et al [36] and for Al by Wang et al [50].…”

Section: Thickness Convergence Studymentioning

confidence: 99%

“…Such experimental studies have been complemented by an abundance of computational investigations. These include, among others, ab initio calculations [36,50], Monte-Carlo (MC) [9], Molecular Statics (MS) [38,39], and Molecular Dynamics (MD) studies [14][15][16]53]. Miller and Shenoy [31] showed that the relative difference between the mechanical properties of nanostructures and the corresponding bulk properties follows an inverse relation with the characteristic length scale of the nanostructure.…”

Section: Introductionmentioning

confidence: 99%

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Finite-temperature surface elasticity of crystalline solids

Saxena,

Spinola,

Gupta

et al. 2022

Preprint

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Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and adsorption. Studying surface energies at finite temperatures is therefore of immense interest for nanoscale applications. However, calculating surface energies and derived quantities from atomistic ensembles is usually limited to zero temperature or involve cumbersome thermodynamic integration techniques at finite temperature. Here, we illustrate a technique to identify the energy and elastic properties of surfaces of solids at non-zero temperature based on a Gaussian phase packets ( GPP) approach (which in the isothermal limit coincides with a maximum-entropy formulation). Using this setup, we investigate the effect of temperature on the surface properties of different crystal faces for six pure metals -copper, nickel, alumimum, iron, tungsten and vanadiumthus covering both FCC and BCC lattice structures. While the obtained surface energies and stresses usually show a decreasing trend with increasing temperature, the elastic constants do not show such a consistent trend across the different materials and are quite sensitive to temperature changes. Validation is performed by comparing the obtained surface energy densities of selected BCC and FCC materials to those calculated via molecular dynamics.

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Section: Discussionsupporting

confidence: 91%

“…For reference, Fig. 4 also contains data from Density Functional Theory (DFT) for Fe by Schönecker et al [36] and for Al by Wang et al [50].…”

Section: Thickness Convergence Studymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Finite-temperature surface elasticity of crystalline solids

Saxena,

Spinola,

Gupta

et al. 2022

Preprint

View full text Add to dashboard Cite

show abstract

“…where A is the area of intermetallic surface, E sur f is the total energy of the intermetallic surface per surface unit cell, µ XY and µ X are the chemical potential of intermetallic compounds and pure metal, and N X and N Y are the atomic numbers of the X and Y elements of intermetallic compounds, respectively. After careful calculation and verification, the surface free energy does not change under a limited temperature (compared with 0 K, the surface free energy difference is less than 0.5% at 800 K), which agrees with the results of other researchers [42]. It indicates that the temperature effect should hardly influence the surface free energy, so that the surface energy is used instead of free energy in our calculation.…”

Section: Theoretical Methodssupporting

confidence: 86%

The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor

Lin

Shao

et al. 2021

Metals

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In the present work, the Wulff cluster model—which has been proven to successfully describe pure metals, homogeneous alloys, and eutectic alloys—has been extended to complex binary Al80Ti20 alloys, containing intermetallic compounds. In our model, the most probable structure in metallic melts should have the shape determined by Wulff construction within the crystal structure inside, and the cluster’s size could be measured by pair distribution function. For Al80Ti20 binary alloy, three different types of clusters (Al cluster, Al3Ti cluster, and Ti cluster) were proposed. Their contributions in XRD results are investigated by a comparison with the partial XRD pattern. Ti–Ti and Al–Ti partial structural factors are completely contributed by a pure Ti cluster and an Al3Ti cluster, respectively. Al–Al partial structural factor is contributed not only by a pure Al cluster but is also related to part of the Al3Ti cluster. The simulated XRD curve shows a good agreement with the experimental partial I(θ), including the peak position, width, and relative intensity.

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“…The microstructure of materials is closely correlated to their electron structures [59,60]. When alloying atoms join in an Al matrix, they inevitably cause the electron charge redistribution.…”

Section: Electronic Structurementioning

confidence: 99%

The Thermal Properties of L12 Phases in Aluminum Enhanced by Alloying Elements

Lan

Chen

Liu

et al. 2021

Metals

Self Cite

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The L12 type trialuminide compounds Al3M possess outstanding mechanical properties, which enable them to be ideal for dispersed strengthening phases for the high-strength thermally stable Al based alloys. Ab-initio calculations based on the density functional theory (DFT) were performed to study the structural, electronic, thermal, and thermodynamic properties of L12-Al3M (M = Er, Hf, Lu, Sc, Ti, Tm, Yb, Li, Mg, Zr) structures in Al alloys. The total energy calculations showed that the L12 structures are quite stable. On the basis of the thermodynamic calculation, we found that the Yb, Lu, Er, and Tm atoms with a larger atomic radii than Al promoted the thermal stability of the Al alloys, and the thermal stability rank has been constructed as: Al3Yb > Al3Lu > Al3Er > Al3Tm > Al, which shows an apparent positive correlation between the atomic size and thermal stability. The chemical bond offers a firm basis upon which to forge links not only within chemistry but also with the macroscopic properties of materials. A careful analysis of the charge density indicated that Yb, Lu, Er, and Tm atoms covalently bonded to Al, providing a strong intrinsic basis for the thermal stability of the respective structures, suggesting that the addition of big atoms (Yb, Lu, Er, and Tm) are beneficial for the thermal stability of Al alloys.

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Effects of finite temperature on the surface energy in Al alloys from first-principles calculations

Cited by 26 publications

References 51 publications

Finite-temperature surface elasticity of crystalline solids

Finite-temperature surface elasticity of crystalline solids

The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor

The Thermal Properties of L12 Phases in Aluminum Enhanced by Alloying Elements

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