Electronic structure and mechanical properties of hard coatings from the chromium–tungsten nitride system

2000 ◽  
Vol 18 (6) ◽  
pp. 2851 ◽  
Author(s):  
P. Hones ◽  
M. Diserens ◽  
R. Sanjinés ◽  
F. Lévy
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Hard Coatings ◽  
Tungsten Nitride

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 Structural Stability, Electronic Structure and Mechanical Properties of Li–N–H System

2015 ◽  
Vol 28 (5) ◽  
pp. 550-558
Author(s):  
Ratnavelu Rajeswarapalanichamy ◽  
Manoharan Santhosh ◽  
Ganesapandian Sudhapriyanga ◽  
Shanmugam Kanagaprabha ◽  
Kombaih Iyakutti
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability

Effect of Alloying Elements V, Cr and Ni on the Electronic Structure and Mechanical Properties of FeAl from First-Principles Calculation

2014 ◽  
Vol 887-888 ◽  
pp. 378-383 ◽  
Author(s):  
Yu Chen ◽  
Zheng Jun Yao ◽  
Ping Ze Zhang ◽  
Dong Bo Wei ◽  
Xi Xi Luo ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Valence Bond ◽  
Ternary Alloys ◽  
First Principles Calculation ◽  
Structure Stability ◽  
Alloying Element

The structure stability, mechanical properties and electronic structures of B2 phase FeAl intermetallic compounds and FeAl ternary alloys containing V, Cr or Ni were investigated using first-principles density functional theory calculations. Several models are established. The total energies, cohesive energies, lattice constants, elastic constants, density of states, and the charge densities of Fe8Al8 and Fe8XAl7 ( X=V, Cr, Ni ) are calculated. The stable crystal structures of alloy systems are determined due to the cohesive energy results. The calculated lattice contants of Fe-Al-X ( X= V, Cr, Ni) were found to be related to the atomic radii of the alloy elements. The calculation and analysis of the elastic constants showed that ductility of FeAl alloys was improved by the addition of V, Cr or Ni, the improvement was the highest when Cr was used. The order of the ductility was as follows: Fe8CrAl7 > Fe8NiAl7 > Fe8VAl7 > Fe8Al8. The results of electronic structure analysis showed that FeAl were brittle, mainly due to the orbital hybridization of the s, p and d state electron of Fe and the s and p state electrons of Al, showing typical characteristics of a valence bond. Micro-mechanism for improving ductility of FeAl is that d orbital electron of alloying element is maily involved in hybridization of FeAl, alloying element V, Cr and Ni decrease the directional property in bonding of FeAl.

scholarly journals The structure and mechanical properties of multilayer nanocrystalline TiN/ZrN coatings obtained by vacuum-arc deposition

2007 ◽  
Vol 1 (1-2) ◽  
pp. 43-47 ◽  
Author(s):  
O.A. Tokarev ◽  
A.V. Demchyshyn ◽  
G.A. Avtonomov
Keyword(s):  
Mechanical Properties ◽  
Processing Parameters ◽  
Hard Coatings ◽  
Vacuum Arc ◽  
Deposition Technique ◽  
Nitrogen Gas ◽  
Working Pressure ◽  
Multilayered Composites ◽  
Sublayer Thickness ◽  
Gas Medium

TiN/ZrN multilayered condensates on BK-8 carbide tips substrates (62 HRC) were produced by the vacuumarc deposition technique, using Ti and Zr plasma flows in reactive nitrogen gas medium with working pressure of 6.6?10-1 Pa. The TiN/ZrN multilayered condensates consist of TiN and ZrN sublayers, which have a thickness of ~100 nm, controlled by the processing parameters of the used deposition technique. The obtained coatings have hardness of 45 GPa and Young?s modulus of 320 GPa. The obtained results show that mechanical properties of such multilayered composites are considerably improved in comparison to those for the single-component coatings, TiN and ZrN. The dependence of hardness and Young?s modulus of the composites on sublayer thickness within a range of 100 nm was determined. The investigated structure and improved mechanical properties of the TiN/ZrN multilayered condensates would be very good platform for finding their industrial application, such as hard coatings with different purposes.

Electronic Structure and Mechanical Properties of Zircaloy-2 and Zircaloy-4: A First Principle Study

2013 ◽  
Author(s):  
Chunhai Lu ◽  
Wenkai Chen ◽  
Min Chen ◽  
Shijun Ni ◽  
Chengjiang Zhang
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Zirconium Alloy ◽  
Local Density ◽  
Partial Density ◽  
Total Density ◽  
First Principle ◽  
Density Of State ◽  
Virtual Crystal Approximation ◽  
Anisotropic Mechanical Properties

The local-density approximation (LDA) coupled with the virtual crystal approximation (VCA) method electronic structure is applied to evaluate elastic constants, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio mechanic properties of metal zirconium, Zircaloy-2 and Zircaloy-4. The results show that there is no obvious difference in band structure and total density of state (DOS) between metal zirconium and zirconium alloy. However, p and d electron partial density of state (PDOS) presents the slight difference between metal zirconium and zirconium alloy. Zircaloy-2 and Zircaloy-4 present better elastic mechanical properties than metal zirconium. The metal zirconium and zirconium alloy show the anisotropic mechanical properties.

scholarly journals Modifying the nanostructure and the mechanical properties of Mo2BC hard coatings: Influence of substrate temperature during magnetron sputtering

2018 ◽  
Vol 142 ◽  
pp. 203-211 ◽  
Author(s):  
Stephan Gleich ◽  
Rafael Soler ◽  
Hanna Fager ◽  
Hamid Bolvardi ◽  
Jan-Ole Achenbach ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Magnetron Sputtering ◽  
Substrate Temperature ◽  
Hard Coatings ◽  
Influence Of Substrate
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