Theoretical study of structural characteristics, mechanical properties and electronic structure of metal (TM = V, Nb and Ta) silicides

2016 ◽  
Vol 681 ◽  
pp. 412-420 ◽  
Author(s):  
Biao Wan ◽  
Furen Xiao ◽  
Yunkun Zhang ◽  
Yan Zhao ◽  
Lailei Wu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Theoretical Study ◽  
Structural Characteristics ◽  
Structure Of Metal

scholarly journals DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 618
Author(s):  
Layla Shafei ◽  
Puja Adhikari ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Optical Properties ◽  
Electronic Structure ◽  
Hydrogen Bonds ◽  
Clay Minerals ◽  
Clay Mineral ◽  
Bond Order ◽  
Deep Understanding ◽  
Pharmaceutical Applications ◽  
Structure Properties

Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. In this paper, we studied the electronic structure properties of kaolinite, muscovite, and montmorillonite crystals, which are classified as clay minerals, by using DFT-based ab initio packages VASP and the OLCAO. The aim of this work is to have a deep understanding of clay mineral materials, including electronic structure, bond strength, mechanical properties, and optical properties. It is worth mentioning that understanding these properties may help continually result in new and innovative clay products in several applications, such as in pharmaceutical applications using kaolinite for their potential in cancer treatment, muscovite used as insulators in electrical appliances, and engineering applications that use montmorillonite as a sealant. In addition, our results show that the role played by hydrogen bonds in O-H bonds has an impact on the hydration in these crystals. Based on calculated total bond order density, it is concluded that kaolinite is slightly more cohesive than montmorillonite, which is consistent with the calculated mechanical properties.

scholarly journals Fabrication of Polycaprolactone/Nano Hydroxyapatite (PCL/nHA) 3D Scaffold with Enhanced In Vitro Cell Response via Design for Additive Manufacturing (DfAM)

Polymers ◽  
2021 ◽  
Vol 13 (9) ◽  
pp. 1394
Author(s):  
Yong Sang Cho ◽  
So-Jung Gwak ◽  
Young-Sam Cho
Keyword(s):  
Mechanical Properties ◽  
Cell Response ◽  
Structural Characteristics ◽  
Structure Design ◽  
Compressive Modulus ◽  
Control Group ◽  
Design For Additive Manufacturing ◽  
3D Scaffold ◽  
3D Printed

In this study, we investigated the dual-pore kagome-structure design of a 3D-printed scaffold with enhanced in vitro cell response and compared the mechanical properties with 3D-printed scaffolds with conventional or offset patterns. The compressive modulus of the 3D-printed scaffold with the proposed design was found to resemble that of the 3D-printed scaffold with a conventional pattern at similar pore sizes despite higher porosity. Furthermore, the compressive modulus of the proposed scaffold surpassed that of the 3D-printed scaffold with conventional and offset patterns at similar porosities owing to the structural characteristics of the kagome structure. Regarding the in vitro cell response, cell adhesion, cell growth, and ALP concentration of the proposed scaffold for 14 days was superior to those of the control group scaffolds. Consequently, we found that the mechanical properties and in vitro cell response of the 3D-printed scaffold could be improved by kagome and dual-pore structures through DfAM. Moreover, we revealed that the dual-pore structure is effective for the in vitro cell response compared to the structures possessing conventional and offset patterns.

Structural characteristics and mechanical properties of Ti(Cr) films produced on Si substrate

2009 ◽  
Vol 517 (19) ◽  
pp. 5715-5721
Author(s):  
Fanhao Zeng ◽  
Xiang Xiong ◽  
Guodong Li ◽  
Boyun Huang
Keyword(s):  
Mechanical Properties ◽  
Structural Characteristics ◽  
Si Substrate

Comment on “Pressure-induced structural and valence transition in AgO” by C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322

2016 ◽  
Vol 18 (46) ◽  
pp. 31973-31974 ◽  
Author(s):  
Mariana Derzsi ◽  
Wojciech Grochala
Keyword(s):  
Electronic Structure ◽  
Recent Article ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Chem Phys ◽  
External Pressure ◽  
Valence Transition ◽  
Mixed Valence Compound ◽  
Phys Chem Chem Phys

The recent article by Hou et al. has focused on a theoretical study of mixed valence compound AgO in order to elucidate the nature of the electronic structure of this system as a function of external pressure.

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