Local orders, lattice distortions and electronic structure dominated mechanical properties of (ZrHfTaM1M2)C (M = Nb, Ti, V)

2022 ◽  
Author(s):  
Gang Yao ◽  
William Yi Wang ◽  
Chengxiong Zou ◽  
Ke Ren ◽  
Peixuan Li ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Lattice Distortions

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.

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.

Systematic study on the electronic structure and mechanical properties of X2BC (X = Mo, Ti, V, Zr, Nb, Hf, Ta and W)

2012 ◽  
Vol 25 (4) ◽  
pp. 045501 ◽  
Author(s):  
H Bolvardi ◽  
J Emmerlich ◽  
M to Baben ◽  
D Music ◽  
J von Appen ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Systematic Study

scholarly journals First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W2CoB2 Ternary Borides

Materials ◽  
2019 ◽  
Vol 12 (6) ◽  
pp. 967 ◽  
Author(s):  
Tong Zhang ◽  
Haiqing Yin ◽  
Cong Zhang ◽  
Ruijie Zhang ◽  
Xue Jiang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Shear Modulus ◽  
Density Of States ◽  
Formation Energy ◽  
Partial Density ◽  
Doping Content ◽  
Transition Elements ◽  
Covalent Bonds ◽  
Ternary Boride

For the purpose of exploring new hard materials and doping methods, the structural, mechanical and electronic properties of WCoB and W2CoB2 ternary boride were investigated with 0, 8.33, 16.67, 25 and 33.33 at.% V doping content and W2CoB2 with 0, 5, 10, 15 and 20 at.% V doping content by first-principle calculations. The cohesive energy, impurity formation energy and formation energy indicate the structural stability of V doped WCoB and W2CoB2. The elastic constants and mechanical properties imply that V doping leads to the decrement of shear modulus and the increment of ductility. Two different kinds of hardness models verify that V doping contributes to the decrement of hardness, which is closely related to shear modulus. The electronic structure is analyzed by DOS (density of states), PDOS (partial density of states) and charge density difference, which indicate the formation of weaker B–V covalent bonds, W–V and W–W metallic bonds lead to the decrement of mechanical properties. Compared with previous studies of Cr, Mn doped WCoB and W2CoB2, V doping leads to worse mechanical properties and hardness, indicating V may not be a suitable choice of doping transition elements.

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