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A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations.

ABSTRACT: All grain boundaries are not equal in their predisposition for fracture due to the complex coupling between lattice geometry, interfacial structure, and mechanical properties. The ability to understand these relationships is crucial to engineer materials resilient to grain boundary fracture. Here, a methodology is presented to isolate the role of grain boundary structure on interfacial fracture properties, such as the tensile strength and work of separation, using atomistic simulations. Instead of constructing sets of grain boundary models within the misorientation/structure space by simply varying the misorientation angle around a fixed misorientation axis, the proposed method creates sets of grain boundary models by means of isocurves associated with important fracture-related properties of the adjoining lattices. Such properties may include anisotropic elastic moduli, the Schmid factor for primary slip, and the propensity for simultaneous slip on multiple slip systems. This approach eliminates the effect of lattice properties from the comparative analysis of interfacial fracture properties and thus enables the identification of structure-property relationships for grain boundaries. As an example, this methodology is implemented to study crack propagation along Ni grain boundaries. Segregated H is used as a means to emphasize differences in the selected grain boundary structures while keeping lattice properties fixed.

SUBMITTER: Dingreville R

PROVIDER: S-EPMC5566553 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature

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A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations.

Dingreville Rémi R Aksoy Doruk D Spearot Douglas E DE

Scientific reports 20170821 1

All grain boundaries are not equal in their predisposition for fracture due to the complex coupling between lattice geometry, interfacial structure, and mechanical properties. The ability to understand these relationships is crucial to engineer materials resilient to grain boundary fracture. Here, a methodology is presented to isolate the role of grain boundary structure on interfacial fracture properties, such as the tensile strength and work of separation, using atomistic simulations. Instead ...[more]

PMID: 28827660

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Project description:OBJECTIVE:Eating whole grains (WG) is recommended for health, but multiple conflicting definitions exist for identifying whole grain (WG) products, limiting the ability of consumers and organizations to select such products. We investigated how five recommended WG criteria relate to healthfulness and price of grain products. DESIGN:We categorized grain products by different WG criteria including: the industry-sponsored Whole Grain stamp (WG-Stamp); WG as the first ingredient (WG-first); WG as the first ingredient without added sugars (WG-first-no-added-sugars); the word ‘whole’ before any grain in the ingredients (‘whole’-anywhere); and a content of total carbohydrate to fibre of ?10:1 (10:1-ratio). We investigated associations of each criterion with health-related characteristics including fibre, sugars, sodium, energy, trans-fats and price. SETTING:Two major grocery store chains. SUBJECTS:Five hundred and forty-five grain products. RESULTS:Each WG criterion identified products with higher fibre than products considered non-WG; the 10:1-ratio exhibited the largest differences (+3·15 g/serving, P < 0·0001). Products achieving the 10:1-ratio also contained lower sugar (?1·28 g/serving, P = 0·01), sodium (?15·4 mg/serving, P = 0·04) and likelihood of trans-fats (OR = 0·14, P < 0·0001), without energy differences. WG-first-no-added-sugars performed similarly, but identified many fewer products as WG and also not a lower likelihood of containing trans-fats. The WG-Stamp, WG-first and ‘whole’-anywhere criteria identified products with a lower likelihood of trans-fats, but also significantly more sugars and energy (P < 0·05 each). Products meeting the WG-Stamp or 10:1-ratio criterion were more expensive than products that did not (+$US 0·04/serving, P = 0·009 and +$US 0·05/serving, P = 0·003, respectively). CONCLUSIONS:Among proposed WG criteria, the 10:1-ratio identified the most healthful WG products. Other criteria performed less well, including the industry-supported WG-Stamp which identified products with higher fibre and lower trans-fats, but also higher sugars and energy. These findings inform efforts by consumers, organizations and policy makers to identify healthful WG products.

Dataset Information

A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations.

Publications

A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations.

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