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

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

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

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.887-888.378 ◽

2014 ◽

Vol 887-888 ◽

pp. 378-383 ◽

Cited By ~ 2

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.

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

Journal of Nuclear Science and Technology ◽

10.1080/00223131.2019.1604271 ◽

2019 ◽

Vol 56 (9-10) ◽

pp. 915-921 ◽

Cited By ~ 1

Author(s):

Mitsuhiro Itakura ◽

Hiroki Nakamura ◽

Toru Kitagaki ◽

Takanori Hoshino ◽

Masahiko Machida

Keyword(s):

Mechanical Properties ◽

First Principles ◽

First Principles Calculation

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Structural, electronic, optical and mechanical properties of InP alloyed with Zn, Si, Sn and S under pressure: First-principles calculation

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2017.01.063 ◽

2017 ◽

Vol 700 ◽

pp. 98-105 ◽

Cited By ~ 4

Author(s):

Prayoonsak Pluengphon ◽

Thiti Bovornratanaraks ◽

Udomsilp Pinsook

Keyword(s):

Mechanical Properties ◽

First Principles ◽

First Principles Calculation ◽

Optical And Mechanical Properties

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

Materials Science Forum ◽

10.4028/www.scientific.net/msf.654-656.1670 ◽

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.

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