Surface energies of hcp metals using equivalent crystal theory

Aghemenloh, E.; Idiodi, J. O. A.; Azi, Samuel Ogochukwu

doi:10.1016/j.commatsci.2009.04.011

Cited by 21 publications

(8 citation statements)

References 35 publications

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“…This range is higher 160 than the 12 − 16% range of FCC metals [18], suggesting the surface energy of HCP metals are generally more anisotropic. This comparatively higher anisotropy in HCP metals is also reported from some other computational methods [25,26,9], but the 15 − 21% range calculated in this work is much lower than a typical > 30% range suggested in other theoretical works. presented in all figures.…”

contrasting

confidence: 36%

Surface energy and its anisotropy of hexagonal close-packed metals

Luo

Qin

2014

Surface Science

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The absolute unrelaxed surface energy and its full orientation-dependent behaviour of 13 HCP metals are studied via a broken-bond base geometric model. The model is integrated with the Rose-Vinet universal potential to investigate arbitrary orientations which are not assessable by other methods. Using only three materials constants, the calculated results show only marginal discrepancies with reported experimental values, except for divalent sp metals Mg, Zn and Cd where the calculated values are lower by a factor of 2. Stereographic projections of all 13 metals show global minimum on (0001) pole with an overall anisotropy of 15% to 21%. The equilibrium crystal shape of HCP is found to be truncated hexagonal bi-prismatic, with (0001) always favoured but the bi-prismatic facets vary from one metal to another. All projection patterns show strong six-fold symmetries but are unique for every element. The patterns are found to be largely determined by an anharmonicity factor η. Best agreement with experimental findings are found for Be, Sc, Ti,Y, Zr and Hf which possess comparatively low η. We believe the stereographic projections of these elements are the more representative for HCP metals.

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confidence: 36%

Surface energy and its anisotropy of hexagonal close-packed metals

Luo

Qin

2014

Surface Science

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“…The datasets were drawn from literatures [24,2,[30][31][32][33][34][35] and presented in Table 1. The dataset includes the cohesive energy (DE), vacancy formation energy (E f ), bulk modulus (B) and lattice parameters (a and c) as the descriptors while generally accepted experimental surface energies (E s ) were used as the targets [36].…”

Section: Description Of the Datasetmentioning

confidence: 99%

“…Relatively perfect correlation exists between relative surface energies (of different crystal facets) and the number of broken bonds in many fcc metals [23]. Meanwhile, recent review on theoretical models shows that the models that are dominant in calculating surface energies of metals include embedded atomic method (EAM) and equivalent crystal theory (ECT) [24] which was further extended to analytical equivalent crystal theory (AECT) in order to cater for the major challenge that arises in finding the root of ECT equations. EAM is a semi-empirical method that usually based on approximations to nearest neighbors.…”

Section: Introductionmentioning

confidence: 99%

Development and validation of surface energies estimator (SEE) using computational intelligence technique

Owolabi

Akande

Olatunji

2015

Computational Materials Science

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“…This kind of symmetry [45,46], is consistent with the symmetry of hcp lattice. The calculated surface energy relies on the accuracy of the atomistic potential used in MD simulations as well as computational methods, such as geometric methods and some semi-empirical approaches [45][46][47][48]. However, the atomic simulations provide reasonable surface energies and their variation regarding surface orientations, which are important for determining the model parameters in the mesoscale phase-field model.…”

Section: Surface Energiesmentioning

confidence: 99%

Phase-field modeling of void anisotropic growth behavior in irradiated zirconium

Han

Wang

Lin

et al. 2017

Computational Materials Science

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A three-dimensional phase-field model was developed to study the effects of surface energy and diffusivity anisotropy on void growth behavior in irradiated Zr. The gamma surface energy function used in the phase-field model was developed with the surface energy anisotropy calculated from the molecular dynamics simulations. The model assumes that vacancies have larger mobility in the c-axis than in the a-axis and b-axis, whereas interstitials have larger mobility in the basal plane than in the c-axis. The equilibrium void morphology and the effect of defect concentrations and mobility anisotropy on void growth behavior were simulated using the developed model. The simulations demonstrated that (1) the developed phase-field model correctly reproduces the faceted void morphology predicted by the Wulff construction; (2) with isotropic diffusivity, the void prefers to grow on the basal plane; and (3) when the vacancy has large mobility along the c-axis and interstitial has a large mobility on the basal plane of hexagonal closed-packed Zr alloys, a platelet void grows in the c-direction and shrinks on the basal plane. These findings are in agreement with the observation of void morphology and growth behavior in irradiated Zr, and reveal that the strong mobility anisotropy of defects results in the anisotropic growth of voids in Zr.

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Surface energies of hcp metals using equivalent crystal theory

Cited by 21 publications

References 35 publications

Surface energy and its anisotropy of hexagonal close-packed metals

Surface energy and its anisotropy of hexagonal close-packed metals

Development and validation of surface energies estimator (SEE) using computational intelligence technique

Phase-field modeling of void anisotropic growth behavior in irradiated zirconium

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