ElAM: A computer program for the analysis and representation of anisotropic elastic properties

Marmier, A.; Lethbridge, Zoe A. D.; Walton, Richard I.; Smith, Christopher W.; Parker, Stephen C.; Evans, K.

doi:10.1016/j.cpc.2010.08.033

Cited by 336 publications

(235 citation statements)

References 14 publications

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“…The first one consists in calculating the linear compressibility in any direction from a full set of elastic constants obtained from experiments or calculations. We use the ElAM code 18 which automates the derivation of tensor based elastic properties from databases of elastic stiffness or compliances; two graphical examples are shown in Figure S1 19 . The second approach is more direct and consists in measuring the dimension change under pressure with X-ray or neutron diffraction.…”

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confidence: 99%

Negative linear compressibility in common materials

Miller

Evans

Marmier

2015

Applied Physics Letters

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Negative linear compressibility (NLC) is still considered an exotic property, only observed in a few obscure crystals. The vast majority of materials compress axially in all directions when loaded in hydrostatic compression. However, a few materials have been observed which expand in one or two directions under hydrostatic compression. At present, the list of materials demonstrating this unusual behaviour is confined to a small number of relatively rare crystal phases, biological materials, and designed structures, and the lack of widespread availability hinders promising technological applications. Using improved representations of elastic properties, this study revisits existing databases of elastic constants and identifies several crystals missed by previous reviews. More importantly, several common materials—drawn polymers, certain types of paper and wood, and carbon fibre laminates—are found to display NLC. We show that NLC in these materials originates from the misalignment of polymers/fibres. Using a beam model, we propose that maximum NLC is obtained for misalignment of 26°. The existence of such widely available materials increases significantly the prospects for applications of NLC.

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confidence: 99%

Negative linear compressibility in common materials

Miller

Evans

Marmier

2015

Applied Physics Letters

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“…We will discuss them in details in the following sections. Table 1 and displayed in Figures 2-4) [21]. We will discuss them in details in the following sections.…”

Section: Resultsmentioning

confidence: 99%

“…The larger C 12 and C 44 values [20] of MAF-7 result in its significantly different elastic properties compared with ZIF-8 as we shall discuss below. To further understand the comprehensive elastic properties of MAF-7, we performed the full tensorial analysis of the elastic constants and extracted the key mechanical index (including anisotropic Young's moduli (E), shear moduli (G), and Poisson's ratios (ν), as listed in Table 1 and displayed in Figures 2-4) [21]. We will discuss them in details in the following sections.…”

Section: Resultsmentioning

confidence: 99%

“…Based on the optimized crystal structure, the elastic constants were calculated by the finite-strain method [35], in which the components of the elastic constant tensor were determined by the second-order derivative of energy with respect to specific strain and the maximum strain amplitude and the number of steps for each strain were set as 0.003 and three steps, respectively. After obtaining the calculated elastic constants, the analyses of Young's modulus, shear modulus and Poisson's ratio were performed using the ElAM program [21].…”

Section: First-principles Calculationsmentioning

confidence: 99%

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Enhanced Framework Rigidity of a Zeolitic Metal-Azolate via Ligand Substitution

et al. 2017

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Abstract:The elastic properties of a zeolitic metal-azolate framework, Zn(mtz) 2 (MAF-7, mtz − = 3-methyl-1,2,4-triazolate), have been examined from the view point of the first principles calculations and experiments. Our results demonstrate that the three independent elastic constants of MAF-7 are about 5.0-73.3% higher than those of ZIF-8, though they are isomorphic. The electron-donating effect of the nitrogen atom at the 2-position in mtz-ring dominantly accounts for such a prominent difference. The detailed analysis of the full elastic tensors reveals that the volume moduli, shear moduli, and Poisson's ratios of MAF-7 are about 3.4% to 20.1%, 3.2% to 20.6%, and −30.3% to 12.3% higher than those of ZIF-8. The underlying structural reasons were discussed to explain the anisotropic difference of those properties. Moreover, the conclusion deduced from first-principle calculations was also been verified by nanoindentation and high-pressure synchrotron X-ray diffraction measurements.

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“…Hill averages of the Young's and shear moduli for the sample were calculated from the fitted orthotropic elastic constants using the ElAM program [17].…”

Section: Elastic Constant Calculationmentioning

confidence: 99%

On the effect of hydrogen on the elastic moduli and acoustic loss behaviour of Ti-6Al-4V

Driver

Jones

Stone

et al. 2016

Philosophical Magazine

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The elastic moduli and acoustic loss behaviour of Ti-6Al-4V (wt.%) in the temperature range 5-298 K have been studied using Resonant Ultrasound Spectroscopy. A peak in the acoustic dissipation was observed at 160 K within the frequency range 250-1000 kHz. Analysis of the data acquired in this study, coupled with complementary data from the literature, showed that this was consistent with a Snoeklike relaxation process with an associated activation energy of 23 ± 3 kJ mol −1 . However, the loss peak was broader than would be expected for a Snoek-like relaxation, and the underlying process was shown to have a spread of relaxation times. It is suggested that this effect arises as a result of variations in the strain experienced by the β phase due to different local microstructural constraint by the bounding secondary α phase. ARTICLE HISTORY

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ElAM: A computer program for the analysis and representation of anisotropic elastic properties

Abstract: The continuum theory of elasticity has been used for more than a century and has applications in

Cited by 336 publications

References 14 publications

Negative linear compressibility in common materials

Negative linear compressibility in common materials

Enhanced Framework Rigidity of a Zeolitic Metal-Azolate via Ligand Substitution

On the effect of hydrogen on the elastic moduli and acoustic loss behaviour of Ti-6Al-4V

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