scholarly journals Advances in Density-Functional Calculations for Materials Modeling

2019 ◽  
Vol 49 (1) ◽  
pp. 1-30 ◽  
Author(s):  
Reinhard J. Maurer ◽  
Christoph Freysoldt ◽  
Anthony M. Reilly ◽  
Jan Gerit Brandenburg ◽  
Oliver T. Hofmann ◽  
...  
Keyword(s):  
Density Functional ◽  
Materials Science ◽  
Inorganic Materials ◽  
The Past ◽  
Biological Matter ◽  
Materials Modeling ◽  
Wide Range ◽  
Low Dimensional ◽  
Low Dimensional Materials

During the past two decades, density-functional (DF) theory has evolved from niche applications for simple solid-state materials to become a workhorse method for studying a wide range of phenomena in a variety of system classes throughout physics, chemistry, biology, and materials science. Here, we review the recent advances in DF calculations for materials modeling, giving a classification of modern DF-based methods when viewed from the materials modeling perspective. While progress has been very substantial, many challenges remain on the way to achieving consensus on a set of universally applicable DF-based methods for materials modeling. Hence, we focus on recent successes and remaining challenges in DF calculations for modeling hard solids, molecular and biological matter, low-dimensional materials, and hybrid organic-inorganic materials.

NanoSIMS Imaging and Analysis in Materials Science

2020 ◽  
Vol 13 (1) ◽  
pp. 273-292 ◽  
Author(s):  
Kexue Li ◽  
Junliang Liu ◽  
Chris R.M. Grovenor ◽  
Katie L. Moore
Keyword(s):  
Materials Science ◽  
Boundary Segregation ◽  
Chemical Imaging ◽  
Inorganic Materials ◽  
Light Elements ◽  
Efficient Detection ◽  
Good Spatial Resolution ◽  
Wide Range ◽  
Nanosims Analysis ◽  
Oil Gas

High-resolution SIMS analysis can be used to explore a wide range of problems in material science and engineering materials, especially when chemical imaging with good spatial resolution (50–100 nm) can be combined with efficient detection of light elements and precise separation of isotopes and isobaric species. Here, applications of the NanoSIMS instrument in the analysis of inorganic materials are reviewed, focusing on areas of current interest in the development of new materials and degradation mechanisms under service conditions. We have chosen examples illustrating NanoSIMS analysis of grain boundary segregation, chemical processes in cracking, and corrosion of nuclear components. An area where NanoSIMS analysis shows potential is in the localization of light elements, in particular, hydrogen and deuterium. Hydrogen embrittlement is a serious problem for industries where safety is critical, including aerospace, nuclear, and oil/gas, so it is imperative to know where in the microstructure hydrogen is located. By charging the metal with deuterium, to avoid uncertainty in the origin of the hydrogen, the microstructural features that can trap hydrogenic species, such as precipitates and grain and phase boundaries, can be determined by NanoSIMS analysis on a microstructurally relevant scale.

scholarly journals Effect of H Adsorption on the Magnetic Properties of an Fe Island on a W(110) Surface

2019 ◽  
Author(s):  
Marko Melander ◽  
Hannes Jonsson
Keyword(s):  
Magnetic Properties ◽  
Data Storage ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
High Vacuum ◽  
Ultra High Vacuum ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Low Dimensional ◽  
Low Dimensional Materials

<p>Low-dimensional materials, such as ultrathin films, nanoislands and wires, are actively being researched due to their interesting magnetic properties and possible technological applications for example in high density data storage. Results of calculations of an Fe nanoisland on a W(110) support are presented here with particular focus on the effect of hydrogen adsorption on its magnetic properties. This is an important consideration since hydrogen is present even under ultra-high vacuum conditions. The calculations are based on density functional theory within the generalized gradient approximation. The adsorption of H atoms is found to strongly decrease the magnetic moment of the Fe atoms they are bound to, down to less than a half in some cases as compared with the clean Fe island. The results show that it may be important to take the presence of hydrogen into account in measurements of magnetic properties of nanoislands.</p>

scholarly journals Hypergolic Synthesis of Inorganic Materials by the Reaction of Metallocene Dichlorides With Fuming Nitric Acid At Ambient Conditions: The Case of Photocatalytic Titania

2021 ◽  
Author(s):  
Nikolaos Chalmpes ◽  
Georgios Asimakopoulos ◽  
Maria Baikousi ◽  
Athanasios B. Bourlinos ◽  
Michael A. Karakassides ◽  
...  
Keyword(s):  
Nitric Acid ◽  
Materials Science ◽  
Organometallic Compounds ◽  
Inorganic Materials ◽  
Titania Nanoparticles ◽  
Titanocene Dichloride ◽  
Ambient Conditions ◽  
Materials Synthesis ◽  
Wide Range ◽  
Fuming Nitric Acid

Hypergolic materials synthesis is a new preparative technique in materials science that allows a wide range of carbon or inorganic solids with useful properties to be obtained. Previously we have demonstrated that metallocenes are versatile reagents in the hypergolic synthesis of inorganic materials, such as &gamma;-Fe2O3, Cr2O3, Co, Ni and alloy CoNi. Here, we take one step further by using metallocene dichlorides as precursors for the hypergolic synthesis of additional inorganic phases, such as photocatalytic titania. Metallocene dichlorides are closely related to metallocenes, thus expanding the arsenal of organometallic compounds that can be used in hypergolic materials synthesis. In the present case, we show that hypergolic ignition of the titanocene dichloride-fuming nitric acid pair results in the fast and spontaneous formation of titania nanoparticles at ambient conditions in the form of anatase-rutile mixed phases. The obtained titania shows good photocatalytic activity towards Cr(VI) removal (100 % within 9 h), the latter being dramatically enhanced after calcination of the powder at 500 &deg;C (100 % within 3 h). Worth noting, this performance was found to be comparable to that of commercially available P25 TiO2 under identical conditions. The cases of zirconocene, hafnocene and molybdocene dichlorides are complementary discussed in this work, aiming to show the wider applicability of metallocene dichlorides in the hypergolic synthesis of inorganic materials (ZrO2, HfO2, MoO2).

scholarly journals The phase stability network of all inorganic materials

2020 ◽  
Vol 6 (9) ◽  
pp. eaay5606 ◽  
Author(s):  
Vinay I. Hegde ◽  
Muratahan Aykol ◽  
Scott Kirklin ◽  
Chris Wolverton
Keyword(s):  
Phase Stability ◽  
Density Functional ◽  
Materials Science ◽  
Inorganic Materials ◽  
Structure Property ◽  
Two Phase ◽  
Functional Theory ◽  
Structure Property Relationships ◽  
Complementary Approach ◽  
Tie Line

One of the holy grails of materials science, unlocking structure-property relationships, has largely been pursued via bottom-up investigations of how the arrangement of atoms and interatomic bonding in a material determine its macroscopic behavior. Here, we consider a complementary approach, a top-down study of the organizational structure of networks of materials, based on the interaction between materials themselves. We unravel the complete “phase stability network of all inorganic materials” as a densely connected complex network of 21,000 thermodynamically stable compounds (nodes) interlinked by 41 million tie line (edges) defining their two-phase equilibria, as computed by high-throughput density functional theory. Analyzing the topology of this network of materials has the potential to uncover previously unidentified characteristics inaccessible from traditional atoms-to-materials paradigms. Using the connectivity of nodes in the phase stability network, we derive a rational, data-driven metric for material reactivity, the “nobility index,” and quantitatively identify the noblest materials in nature.

scholarly journals The North Korean Economy: Sustainable or Muddling-Through?

2020 ◽  
Vol 12 (20) ◽  
pp. 8478
Author(s):  
Soohyon Kim ◽  
Wook Sohn ◽  
Changyong Choi
Keyword(s):  
Economic Research ◽  
Economic Policies ◽  
Policy Changes ◽  
The Past ◽  
Korean Economy ◽  
The North ◽  
Wide Range ◽  
Economic Journal ◽  
Survival Level

Confronting the continuing economic sanctions, the flood disaster, and the COVID 19, North Korea is now in a critical phase whether the North Korean economy will shift to a sustainable economy or, as it has done in the past three decades, barely manage to maintain at a survival level. To explore the question, this study investigates North Korea’s economic policy changes by extracting the keywords from the North Korean economic journal Economic Research, which is a representative state published document. We use a text mining approach to overcome limitations, such as the lack of objectivity and accuracy of the classification of topics in manual text analysis for North Korean studies. Contrary to the conventional assumption that the North Korean economic policies are driven by dogmatic Juche (self-reliance) ideology, we find that the strategy of economic policies differs depending on the leader and political and economic circumstances at the time. In particular, since Kim Jong-un assumed office in 2011, the topics have diversified, and now cover a wide range of subjects on capitalism. Nevertheless, without North Korea’s decisive reform measures and international cooperation, it will be hard to observe that the North Korean economy can go beyond ‘muddling-through’ for sustainable development.

scholarly journals Effect of H Adsorption on the Magnetic Properties of an Fe Island on a W(110) Surface

2019 ◽  
Author(s):  
Marko Melander ◽  
Hannes Jonsson
Keyword(s):  
Magnetic Properties ◽  
Data Storage ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
High Vacuum ◽  
Ultra High Vacuum ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Low Dimensional ◽  
Low Dimensional Materials

<p>Low-dimensional materials, such as ultrathin films, nanoislands and wires, are actively being researched due to their interesting magnetic properties and possible technological applications for example in high density data storage. Results of calculations of an Fe nanoisland on a W(110) support are presented here with particular focus on the effect of hydrogen adsorption on its magnetic properties. This is an important consideration since hydrogen is present even under ultra-high vacuum conditions. The calculations are based on density functional theory within the generalized gradient approximation. The adsorption of H atoms is found to strongly decrease the magnetic moment of the Fe atoms they are bound to, down to less than a half in some cases as compared with the clean Fe island. The results show that it may be important to take the presence of hydrogen into account in measurements of magnetic properties of nanoislands.</p>

Advances in nano-biomaterials and their applications in biomedicine

2021 ◽  
Author(s):  
Yogita Patil-Sen
Keyword(s):  
Tissue Engineering ◽  
Regenerative Medicine ◽  
Biomedical Applications ◽  
Materials Science ◽  
Disease Diagnosis ◽  
Biological Properties ◽  
The Past ◽  
Physico Chemical ◽  
Wide Range ◽  
Biomolecules Detection

Nano0technology has received considerable attention and interest over the past few decades in the field of biomedicine due to the wide range of applications it provides in disease diagnosis, drug design and delivery, biomolecules detection, tissue engineering and regenerative medicine. Ultra-small size and large surface area of nanomaterials prove to be greatly advantageous for their biomedical applications. Moreover, the physico-chemical and thus, the biological properties of nanomaterials can be manipulated depending on the application. However, stability, efficacy and toxicity of nanoparticles remain challenge for researchers working in this area. This mini-review highlights the recent advances of various types of nanoparticles in biomedicine and will be of great value to researchers in the field of materials science, chemistry, biology and medicine.

scholarly journals A New Tool for the Analysis of the Effect of Intracerebrally Injected Anti-Amyloid-β Compounds

2021 ◽  
pp. 1-14
Author(s):  
Jolanta Upte ◽  
Thomas Brüning ◽  
Luisa Möhle ◽  
Mirjam Brackhan ◽  
Pablo Bascuñana ◽  
...  
Keyword(s):  
Targeted Delivery ◽  
Amyloid Β ◽  
Intracerebral Injection ◽  
Microsoft Excel ◽  
The Past ◽  
Plaque Deposition ◽  
Spatial Changes ◽  
Wide Range

Background: A wide range of techniques has been developed over the past decades to characterize amyloid-β (Aβ) pathology in mice. Until now, no method has been established to quantify spatial changes in Aβ plaque deposition due to targeted delivery of substances using ALZET ® pumps. Objective: Development of a methodology to quantify the local distribution of Aβ plaques after intracerebral infusion of compounds. Methods: We have developed a toolbox to quantify Aβ plaques in relation to intracerebral injection channels using Zeiss AxioVision ® and Microsoft Excel ® software. For the proof of concept, intracerebral stereotactic surgery was performed in 50-day-old APP-transgenic mice injected with PBS. At the age of 100 days, brains were collected for immunhistological analysis. Results: The toolbox can be used to analyze and evaluate Aβ plaques (number, size, and coverage) in specific brain areas based on their location relative to the point of the injection or the injection channel. The tool provides classification of Aβ plaques in pre-defined distance groups using two different approaches. Conclusion: This new analytic toolbox facilitates the analysis of long-term continuous intracerebral experimental compound infusions using ALZET ® pumps. This method generates reliable data for Aβ deposition characterization in relation to the distribution of experimental compounds.

scholarly journals What did Erwin mean? The physics of information from the materials genomics of aperiodic crystals and water to molecular information catalysts and life

2016 ◽  
Vol 374 (2063) ◽  
pp. 20150067 ◽  
Author(s):  
D. P. Varn ◽  
J. P. Crutchfield
Keyword(s):  
Materials Science ◽  
Second Law Of Thermodynamics ◽  
Information Theoretic ◽  
Information Measures ◽  
New Class ◽  
Erwin Schrödinger ◽  
Low Dimensional ◽  
Aperiodic Crystals ◽  
Low Dimensional Materials ◽  
Compare And Contrast

Erwin Schrödinger famously and presciently ascribed the vehicle transmitting the hereditary information underlying life to an ‘aperiodic crystal’. We compare and contrast this, only later discovered to be stored in the linear biomolecule DNA, with the information-bearing, layered quasi-one-dimensional materials investigated by the emerging field of chaotic crystallography . Despite differences in functionality, the same information measures capture structure and novelty in both, suggesting an intimate coherence between the information character of biotic and abiotic matter—a broadly applicable physics of information. We review layered solids and consider three examples of how information- and computation-theoretic techniques are being applied to understand their structure. In particular, (i) we review recent efforts to apply new kinds of information measures to quantify disordered crystals; (ii) we discuss the structure of ice I in information-theoretic terms; and (iii) we recount recent investigations into the structure of tris(bicyclo[2.1.1]hexeno)benzene, showing how an information-theoretic analysis yields additional insight into its structure. We then illustrate a new Second Law of Thermodynamics that describes information processing in active low-dimensional materials, reviewing Maxwell's Demon and a new class of molecular devices that act as information catalysts. Lastly, we conclude by speculating on how these ideas from informational materials science may impact biology.

Sign in / Sign up

Export Citation Format

Share Document