Effect of Active Al on the Microstructure and Mechanical Properties of a Mo/Sn-Based Solder Interface: First-Principles Calculation and Experimental Study

2020 ◽  
Vol 49 (11) ◽  
pp. 6754-6762
Author(s):  
Hao Liu ◽  
Weibing Guo ◽  
Haitao Xue ◽  
Xiaoming Zhang
Keyword(s):  
Mechanical Properties ◽  
Experimental Study ◽  
First Principles ◽  
First Principles Calculation ◽  
Microstructure And Mechanical Properties ◽  
Solder Interface

Cyclic oxidation behavior of Al-Si coating on new γ′-strengthened cobalt-based superalloy: Experimental study and first-principles calculation

2021 ◽  
Vol 185 ◽  
pp. 109422
Author(s):  
Kanglu Feng ◽  
Meifeng Li ◽  
Mingyue Chen ◽  
Zhen Li ◽  
Jiangbo Sha ◽  
...  
Keyword(s):  
Experimental Study ◽  
First Principles ◽  
Cyclic Oxidation ◽  
Oxidation Behavior ◽  
First Principles Calculation

Microstructure and Mechanical Properties of Ambiently-Cured Blended Coal Ash-Based Geopolymer Concrete

2016 ◽  
Vol 857 ◽  
pp. 400-404
Author(s):  
Tian Yu Xie ◽  
Togay Ozbakkaloglu
Keyword(s):  
Mechanical Properties ◽  
Experimental Study ◽  
Compressive Strength ◽  
Fly Ash ◽  
Bottom Ash ◽  
Coal Ash ◽  
Geopolymer Concrete ◽  
Mass Ratio ◽  
Blended Coal ◽  
Microstructure And Mechanical Properties

This paper presents the results of an experimental study on the behavior of fly ash-, bottom ash-, and blended fly and bottom ash-based geopolymer concrete (GPC) cured at ambient temperature. Four bathes of GPC were manufactured to investigate the influence of the fly ash-to-bottom ash mass ratio on the microstructure, compressive strength and elastic modulus of GPC. All the results indicate that the mass ratio of fly ash-to-bottom ash significantly affects the microstructure and mechanical properties of GPCs

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.

First-principles calculation of mechanical properties of simulated debris ZrxU1−xO2

2019 ◽  
Vol 56 (9-10) ◽  
pp. 915-921 ◽  
Author(s):  
Mitsuhiro Itakura ◽  
Hiroki Nakamura ◽  
Toru Kitagaki ◽  
Takanori Hoshino ◽  
Masahiko Machida
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
First Principles Calculation

Mechanical Properties and Size Effects of ZnO Nanowires Studied by First-Principles Calculation

2010 ◽  
Vol 654-656 ◽  
pp. 1670-1673
Author(s):  
Zhan Jun Gao ◽  
You Song Gu ◽  
Yue Zhang
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Size Effects ◽  
Density Functional ◽  
Elastic Moduli ◽  
Axial Direction ◽  
Zno Nanowires ◽  
First Principles Calculation ◽  
Different Diameters ◽  
Ground State Energies

First-principles density functional calculations were performed to investigate mechanical properties of ZnO nanowires and the size effects. Structural optimizations were performed first, and a series of strains were applied to the nanowires in the axial direction. The ground state energies were calculated and the elastic moduli of ZnO nanowires were obtained from the energy versus strain curves. It is found that the elastic moduli of the ZnO nanowires with three different diameters (1.2, 1.5 and 1.8nm) are 136.3, 138.7 and 138.0 GPa, respectively, and that of bulk ZnO along [0001] direction is 140.1 GPa. The elastic modulus of ZnO nanowire is slightly lower than that of the bulk and it decreases as the diameter decreases. Comparisons to experimental results and theoretical predications are made.

Mechanical properties and point defects of MC (M=Ti, Zr) from first-principles calculation

2018 ◽  
Vol 747 ◽  
pp. 972-977 ◽  
Author(s):  
Liang Chen ◽  
Qian Wang ◽  
Lei Xiong ◽  
Haoran Gong
Keyword(s):  
Mechanical Properties ◽  
Point Defects ◽  
First Principles ◽  
First Principles Calculation
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