Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Systematic exploration of the mechanical properties of 13?621 inorganic compounds.

ABSTRACT: In order to better understand the mechanical properties of crystalline materials, we performed a large-scale exploration of the elastic properties of 13?621 crystals from the Materials Project database, including both experimentally synthesized and hypothetical structures. We studied both their average (isotropic) behavior, as well as the anisotropy of the elastic properties: bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and linear compressibility. We show that general mechanical trends, which hold for isotropic (noncrystalline) materials at the macroscopic scale, also apply "on average" for crystals. Further, we highlight the importance of elastic anisotropy and the role of mechanical stability as playing key roles in the experimental feasibility of hypothetical compounds. We also quantify the frequency of occurrence of rare anomalous mechanical properties: 3% of the crystals feature negative linear compressibility, and only 0.3% have complete auxeticity.

SUBMITTER: Chibani S

PROVIDER: S-EPMC6844276 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Systematic exploration of the mechanical properties of 13 621 inorganic compounds.

Chibani Siwar S Coudert François-Xavier FX

Chemical science 20190731 37

In order to better understand the mechanical properties of crystalline materials, we performed a large-scale exploration of the elastic properties of 13 621 crystals from the Materials Project database, including both experimentally synthesized and hypothetical structures. We studied both their average (isotropic) behavior, as well as the anisotropy of the elastic properties: bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and linear compressibility. We show that general mechanica ...[more]

PMID: 31803434

Similar Datasets

Charting the complete elastic properties of inorganic crystalline compounds.

Project description:The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the material, and it is known to correlate with many mechanical properties. Despite the importance of the elastic constant tensor, it has been measured for a very small fraction of all known inorganic compounds, a situation that limits the ability of materials scientists to develop new materials with targeted mechanical responses. To address this deficiency, we present here the largest database of calculated elastic properties for inorganic compounds to date. The database currently contains full elastic information for 1,181 inorganic compounds, and this number is growing steadily. The methods used to develop the database are described, as are results of tests that establish the accuracy of the data. In addition, we document the database format and describe the different ways it can be accessed and analyzed in efforts related to materials discovery and design.

| S-EPMC4432655 | biostudies-literature

Electron configuration-based neural network model to predict physicochemical properties of inorganic compounds.

Project description:Registration, evaluation, and authorization of chemicals (REACH), the regulation of chemicals in use, imposes the characterization and report of the physicochemical properties of compounds. To cope with the financial burden of the experiments, the use of computational models is permitted for prediction of properties. Although a number of physicochemical property prediction models have been developed, their applicability domain is limited to organic molecules since most available data are concerned with organic molecules, and most of the molecular descriptors are restricted to organic molecule calculations. Prediction models developed for inorganic compounds were intended to predict endpoints relevant to novel material design. Therefore, no models were available for predicting endpoints of inorganic compounds that are significant to regulatory perspectives. In this study, boiling point, water solubility, melting point, and pyrolysis point prediction models were developed for inorganic compounds based on their composition. The electron configuration of each element in the molecule was used as a descriptor in this study. The dataset covered a wide range of endpoints and diverse elements in their structure. The performance of the models was measured using R 2, mean absolute error, and Spearman's correlation coefficient, and indicated good prediction accuracy of continuous endpoints and prioritization of inorganic compounds.

| S-EPMC9056678 | biostudies-literature

Exploration of mechanical, thermal conductivity and electromechanical properties of graphene nanoribbon springs.

Project description:Recent experimental advances [Liu et al., npj 2D Mater. Appl., 2019, 3, 23] propose the design of graphene nanoribbon springs (GNRSs) to substantially enhance the stretchability of pristine graphene. A GNRS is a periodic undulating graphene nanoribbon, where undulations are of sinus or half-circle or horseshoe shapes. Besides this, the GNRS geometry depends on design parameters, like the pitch's length and amplitude, thickness and joining angle. Because of the fact that parametric influence on the resulting physical properties is expensive and complicated to examine experimentally, we explore the mechanical, thermal and electromechanical properties of GNRSs using molecular dynamics simulations. Our results demonstrate that the horseshoe shape design GNRS (GNRH) can distinctly outperform the graphene kirigami design concerning the stretchability. The thermal conductivity of GNRSs was also examined by developing a multiscale modeling, which suggests that the thermal transport along these nanostructures can be effectively tuned. We found that however, the tensile stretching of the GNRS and GNRH does not yield any piezoelectric polarization. The bending induced hybridization change results in a flexoelectric polarization, where the corresponding flexoelectric coefficient is 25% higher than that of graphene. Our results provide a comprehensive vision of the critical physical properties of GNRSs and may help to employ the outstanding physics of graphene to design novel stretchable nanodevices.

| S-EPMC9418781 | biostudies-literature

Assembly of Polyacrylamide-Sodium Alginate-Based Organic-Inorganic Hydrogel with Mechanical and Adsorption Properties.

Project description:Hydrogels have been widely used in water purification. However, there is not much discussion and comparison about the effects of different nanofillers on the reinforcement and adsorption performances of hydrogels, which can be subjected to rapid water flow and possess strong adsorption ability. In this work, polyacrylamide (PAAM)-sodium alginate (SA) interpenetrating polymer network-structured hydrogels were prepared by in situ polymerization. PAAM formed the first flexible network and SA constructed the second rigid network. Three kinds of inorganic nanoparticles including carbon nanotubes (CNTs), nanoclays (NCs), and nanosilicas (NSs) were incorporated into a PAAM-SA matrix via hydrogen bond. The obtained hydrogels exhibited a macroporous structure with low density (?1.4 g/cm3) and high water content (?83%). Compared with neat PAAM-SA, the hydrogels with inorganic nanoparticles possessed excellent mechanical strengths and elasticities, and the compression strength of PAAM-SA-NS reached up to 1.3 MPa at ? = 60% by adding only 0.036 g NS in a 30 g polymer matrix. However, CNT was the best filler to improve the adsorption capacity owing to its multi-walled hollow nanostructure, and the adsorption capacity of PAAM-SA-CNT was 1.28 times higher than that of PAAM-SA. The prepared hydrogels can be potential candidates for use as absorbents to treat wastewater.

| S-EPMC6722572 | biostudies-literature

Single Layer Bismuth Iodide: Computational Exploration of Structural, Electrical, Mechanical and Optical Properties.

Project description:Layered graphitic materials exhibit new intriguing electronic structure and the search for new types of two-dimensional (2D) monolayer is of importance for the fabrication of next generation miniature electronic and optoelectronic devices. By means of density functional theory (DFT) computations, we investigated in detail the structural, electronic, mechanical and optical properties of the single-layer bismuth iodide (BiI3) nanosheet. Monolayer BiI3 is dynamically stable as confirmed by the computed phonon spectrum. The cleavage energy (Ecl) and interlayer coupling strength of bulk BiI3 are comparable to the experimental values of graphite, which indicates that the exfoliation of BiI3 is highly feasible. The obtained stress-strain curve shows that the BiI3 nanosheet is a brittle material with a breaking strain of 13%. The BiI3 monolayer has an indirect band gap of 1.57 eV with spin orbit coupling (SOC), indicating its potential application for solar cells. Furthermore, the band gap of BiI3 monolayer can be modulated by biaxial strain. Most interestingly, interfacing electrically active graphene with monolayer BiI3 nanosheet leads to enhanced light absorption compared to that in pure monolayer BiI3 nanosheet, highlighting its great potential applications in photonics and photovoltaic solar cells.

| S-EPMC4667189 | biostudies-literature

Molecular-Scale Exploration of Mechanical Properties and Interactions of Poly(lactic acid) with Cellulose and Chitin.

Project description:Poly(lactic acid) (PLA), one of the pillars of the current overarching displacement trend switching from fossil- to natural-based polymers, is often used in association with polysaccharides to increase its mechanical properties. However, the use of PLA/polysaccharide composites is greatly hampered by their poor miscibility, whose underlying nature is still vastly unexplored. This work aims to shed light on the interactions of PLA and two representative polysaccharide molecules (cellulose and chitin) and reveal structure-property relationships from a fundamental perspective using atomistic molecular dynamics. Our computational strategy was able to reproduce key experimental mechanical properties of pure and/or composite materials, reveal a decrease in immiscibility in PLA/chitin compared to PLA/cellulose associations, assert PLA-oriented polysaccharide reorientations, and explore how less effective PLA-polysaccharide hydrogen bonds are related to the poor PLA/polysaccharide miscibility. The connection between the detailed chemical interactions and the composite behavior found in this work is beneficial to the discovery of new biodegradable and natural polymer composite mixtures that can provide needed performance characteristics.

| S-EPMC10652380 | biostudies-literature

Mimicking the Organic and Inorganic Composition of Anabolic Bone Enhances Human Mesenchymal Stem Cell Osteoinduction and Scaffold Mechanical Properties.

Project description:Engineered bone graft designs have been largely inspired by adult bone despite functionally significant differences from the composition of anabolic bone in both the mineralized and non-mineralized fractions. Specifically, anabolic bone contains hydroxyapatite with ionic substitutions that facilitate bone turnover and relatively rare collagens type VI and XII that are important for normal bone development. In this work, human mesenchymal stem cells (hMSCs) were cultured in lyophilized collagen type I scaffolds mineralized with hydroxyapatite containing Mg2+ substitutions, then induced to deposit an extracellular matrix (ECM) containing collagens VI and XII by exposure to GW9662, a PPAR? inhibitor. Delivery of GW9662 was accomplished through either Supplemented Media or via composite microspheres embedded in the scaffolds for localized delivery. Furthermore, hMSCs and scaffolds were cultured in both static and perfuse conditions to investigate the interaction between GW9662 treatment and perfusion and their effects on ECM deposition trends. Perfusion culture enhanced cell infiltration into the scaffold, deposition of collagen VI and XII, as well as osteogenic differentiation, as determined by gene expression of osteopontin, BMP2, and ALP. Furthermore, scaffold mineral density and compressive modulus were increased in response to both GW9662 treatment and perfusion after 3 weeks of culture. Local delivery of GW9662 with drug-eluting microspheres had comparable effects to systemic delivery in the perfusate. Together, these results demonstrate a strategy to create a scaffold mimicking both organic and inorganic characteristics of anabolic bone and its potential as a bone graft.

| S-EPMC7347795 | biostudies-literature

Morphological Structure, Rheological Behavior, Mechanical Properties and Sound Insulation Performance of Thermoplastic Rubber Composites Reinforced by Different Inorganic Fillers.

Project description:The application area of a sound insulation material is highly dependent on the technology adopted for its processing. In this study, thermoplastic rubber (TPR, polypropylene/ethylene propylene diene monomer) composites were simply prepared via an extrusion method. Two microscale particles, CaCO₃ and hollow glass microspheres (HGW) were chosen to not only enhance the sound insulation but also reinforced the mechanical properties. Meanwhile, the processing capability of composites was confirmed. SEM images showed that the CaCO₃ was uniformly dispersed in TPR matrix with ~3 μm scale aggregates, while the HGM was slightly aggregated to ~13 μm scale. The heterogeneous dispersion of micro-scale fillers strongly affected the sound transmission loss (STL) value of composites. The STL values of TPR composites with 40 wt % CaCO₃ and 20 wt % HGM composites were about 12 dB and 7 dB higher than that of pure TPR sample, respectively. The improved sound insulation performances of the composites have been attributed to the enhanced reflection and dissipate sound energy in the heterogeneous composite. Moreover, the mechanical properties were also enhanced. The discontinued sound impedance and reinforced stiffness were considered as crucial for the sound insulation.

| S-EPMC6414929 | biostudies-literature

Novel Organic-Inorganic Perovskite Compounds Having Phosphonium Groups.

Project description:Organic-inorganic perovskites are composed of organic cations and [PbX6]4- octahedra, and the properties change depending on the type of organic cations. To identify the effect of organic cations and control the properties of the perovskite, thin films were prepared using quaternary alkylammonium and quaternary alkylphosphonium cations, which have big steric effects. A big steric effect can generate the distortion of [PbX6]4- octahedra leading to changes in properties. A thin film of a Pb-based organic-inorganic perovskite having quaternary alkylphosphonium cations was prepared for the first time. An exciton absorption was observed at a lower wavelength than other perovskites prepared from primary and quaternary ammonium salts. The perovskite with phosphonium groups was thermally stable compared with ammonium groups.

| S-EPMC6705203 | biostudies-literature

Comparative Material and Mechanical Properties among Cicada Mouthparts: Cuticle Enhanced with Inorganic Elements Facilitates Piercing through Woody Stems for Feeding.

Project description:Adult cicadas pierce woody stems with their mouthparts to feed on xylem, suggesting the presence of cuticular adaptations that could increase hardness and elastic modulus. We tested the following hypotheses: (a) the mouthpart cuticle includes inorganic elements, which augment the mechanical properties; (b) these elements are abundant in specific mouthpart structures and regions responsible for piercing wood; (c) there are correlations among elements, which could provide insights into patterns of element colocalization. We used scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDS) to investigate mouthpart morphology and quantify the elemental composition of the cuticle among four cicada species, including periodical cicadas (Magicicada sp.). Nanoindentation was used to quantify hardness and elastic modulus of the mandibles. We found 12 inorganic elements, including colocalized manganese and zinc in the distal regions of the mandible, the structure most responsible for piercing through wood; nanoindentation determined that these regions were also significantly harder and had higher elastic modulus than other regions. Manganese and zinc abundance relates to increased hardness and stiffness as in the cuticle of other invertebrates; however, this is one of the first reports of cuticular metals among insects with piercing-sucking mouthparts (>100,000 described species). The present investigation provides insight into the feeding mechanism of cicadas, an important but understudied component of their life traits.

| S-EPMC9953083 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data