The relationship between the phase interface valence electron structure of Mg-Al alloy and mechanical properties

The mechanical properties in low-alloy steel are studied systematically from the view of valence electrons using the Empirical Electron Theory in solid and molecules (EET). Two new valence electron structure parameters ρcvand ρlv, which have closely relation with the mechanical properties of alloy steel are summed up according to the basic idea of EET. The values of the two new valence electron structure parameters in carbon steel and alloy steel which contains Cr, Mn, Ni, Si, W and Mo are calculated. The result demonstrates that ρcvhas a very good corresponding relationship with intensity, and ρlvhas a very good corresponding relationship with plasticity. In this note, a quantitative empirical formula between the valence electrons structure and the intensity and plasticity of alloy steel is initially set up. Keywords: EET, valence electron structure, mechanical property, low-alloy steel

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Valence Electron Structure Analysis of Intrinsic Hardness for Diamond and c-BN

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.554-556.687 ◽

2012 ◽

Vol 554-556 ◽

pp. 687-690

Author(s):

Xiao Jun Zhang ◽

Bin Gao ◽

Peng Fei Cheng

Keyword(s):

Slip System ◽

Chemical Bond ◽

Structure Analysis ◽

Valence Electron ◽

Covalent Bond ◽

Electron Structure ◽

Valence Electron Structure ◽

Plane System ◽

Nature Of Chemical Bond ◽

The Relationship

Based on the Pauling’s nature of chemical bond, the valence electron structures of diamond and c-BN crystals have been constructed. Then the relationship between covalent bond and glide plane system is analyzed. The results show that the hardness of diamond and c-BN is correlated to the covalent electron structure and the slip system of crystals. The hardness for diamond and c-BN so large is explained satisfactory form valence electron structures.

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Relationship between Valence Electron Structures and Mechanical Properties of ZL203

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.152-154.336 ◽

2012 ◽

Vol 152-154 ◽

pp. 336-341

Author(s):

Hua Qu ◽

Wei Dong Liu

Keyword(s):

Mechanical Properties ◽

Valence Electron ◽

Strengthening Effect ◽

Strengthening Phase ◽

Electron Theory ◽

Valence Electron Structure ◽

Empirical Electron Theory ◽

Dislocation Movement ◽

Aging Stage ◽

The Relationship

Based on the empirical electron theory of solids and molecules(EET) and valence electron theory of composition design of alloy, the valence electron structure(VES) of phases and phase interfaces of ZL203 are calculated in this paper, and the relationship between the VESs and mechanical properties are also studied. The results are as followed: 1) The of GP is bigger than of a, in other words, the resistance of dislocation movement in GP zone is bigger than that of in a matrix. 2) Compared with a matrix, the phases of q¢¢、q¢、q all have strengthening effects. From the bond combination of atoms composed in the strengthening phase of view, the strengthening effect of q is the best, that of q¢ is second, that of q¢¢ is the worst. 3) The precipitation sequence determined bynAis well accordance with that of depended on thermodynamics free energy. 4) The electron density difference Dr of a/GP, a/q" and a/q¢ interfaces increases one by one, and the stress of these interfaces also increases one by one, therefore the strength falls down one by one. 5) Combined with FSFs and ICFs, we can deduce that the best aging stage of ZL203 is the end of the precipitation of q¢¢ and the beginning of the precipitation of q¢.

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Calculation of Statistical Values of Phase Interface Valence Electron Structure Parameters of Cu-Zn Alloy

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.299-300.147 ◽

2011 ◽

Vol 299-300 ◽

pp. 147-150

Author(s):

Fei Li ◽

Xia Zhao

Keyword(s):

Valence Electron ◽

Phase Interface ◽

Weight Percent ◽

Electron Structure ◽

Interface Bonding ◽

Valence Electron Structure ◽

Calculation Results ◽

The Stability ◽

Zn Alloy ◽

Average Atom Model

Based on the average atom model, the statistical values of valence electron structure (VES) parameters Δρ′, σ of homophase interface and heterpphase interface had been calculated in Cu-Zn alloy. VES parameters can characterize properties of interface bonding. The effect of Zn in the Cu matrix on the interface strengthening was discussed by the Δρ′ and σ. The calculation results showed that Δρ′ and σ values of homophase interface and heterophase interface of alloy phase were bigger than ones of Cu matrix. It was the essence of interface strenghening. The heterophase interface value σ was smaller compared with the homophase interface value σ under different Zn contents (weight percent). It was the reason that the stability of matrix was superior to that of between matrix and solid solution.

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Research of Cr1-xMxN's (M=Al,V,Ti,etc.,x=0.5) Coating Valence Electron Structure Calculation and Wear-Resisting Performance

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.706-708.238 ◽

2013 ◽

Vol 706-708 ◽

pp. 238-243 ◽

Cited By ~ 1

Author(s):

Tao Tao Fan ◽

Wen Kai Xiao ◽

Liang Li ◽

Si Lan ◽

Xiao Tuo Li

Keyword(s):

Phase Space ◽

Valence Electron ◽

Phase Interface ◽

Structure Calculation ◽

Electron Structure ◽

Electron Theory ◽

Valence Electron Structure ◽

Empirical Electron Theory ◽

Phase Out ◽

Coating Matrix

Based on empirical electron theory of solid and molecule (EET, Empirical Electron Theory of Solids and Molecules) ,this paper calculated the Cr1 – xMxN molecular coating’s valence electron structure of the phase space and the valence electron structure of coating matrix phase out of phase interface. By analysing microscopic valence electron structure, we discussed the alloy elements’ influence on this series of coatings’ resistance. And we found that V elements can significantly increase the metal chromium nitride’s were resistance , element Ti takes the second place, element Al also has some effect.

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VALENCE ELECTRON STRUCTURE ANALYSIS OF INTERFACE OF FeAl/TiN COMPOSITES

Surface Review and Letters ◽

10.1142/s0218625x07009037 ◽

2007 ◽

Vol 14 (01) ◽

pp. 17-21 ◽

Cited By ~ 2

Author(s):

L. X. PANG ◽

K. N. SUN ◽

S. REN ◽

J. Q. BI ◽

R. H. FAN

Keyword(s):

Mechanical Properties ◽

Electron Density ◽

Valence Electron ◽

Valence Electron Structure ◽

Electron Density Difference ◽

Relative Electron Density ◽

Relative Electron ◽

Nature Of Chemical Bond ◽

Set Up ◽

Properties Of Composites

Based on Pauling's nature of chemical bond, the valence electron structures of TiN and FeAl have been constructed, and the relative electron density differences (REDD) between the low index plane of TiN and FeAl , respectively, have been calculated. [110] FeAl //[110] TiN crystallography orientation has been set up from the minimization of the electron density difference across the interface. From the viewpoint of improving the mechanical properties of composites, the formation of such structures must been engineered in the fabrication processing.

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The valence electron structure and properties analysis of TiC

Chinese Science Bulletin ◽

10.1007/bf03183545 ◽

2001 ◽

Vol 46 (12) ◽

pp. 1002-1004 ◽

Cited By ~ 1

Author(s):

Huanrong Wang ◽

Yifu Ye ◽

Guanghui Min ◽

Jingyu Qin ◽

Weimin Wang

Keyword(s):

Valence Electron ◽

Electron Structure ◽

Structure And Properties ◽

Valence Electron Structure

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Valence-electron structure and spontaneous polarization of KNbO3 in tetragonal ferroelectric phase

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2008.10.043 ◽

2009 ◽

Vol 114 (2-3) ◽

pp. 728-731 ◽

Cited By ~ 2

Author(s):

Xinjian Yang ◽

Shichun Li ◽

Hong Li

Keyword(s):

Spontaneous Polarization ◽

Valence Electron ◽

Ferroelectric Phase ◽

Electron Structure ◽

Valence Electron Structure

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INTERFACE ELECTRON STRUCTURE OFTiC–NiAlCOMPOSITES

Surface Review and Letters ◽

10.1142/s0218625x12500564 ◽

2012 ◽

Vol 19 (05) ◽

pp. 1250056

Author(s):

X.-F. TIAN ◽

W.-K. ZHANG ◽

Y. QI

Keyword(s):

Electron Density ◽

Valence Electron ◽

Electron Structure ◽

Matrix Composites ◽

Communication Interface ◽

Valence Electron Structure ◽

Valence Electron Density ◽

Intermetallic Matrix ◽

Intermetallic Matrix Composites ◽

Set Up

Intermetallic matrix composites reinforced with ceramic particles such as TiC have received increasing attention in recent years due to the combined potential of ceramics and intermetallics to give a desirable balance of properties. But an understanding of some experimental results presented elsewhere has remained elusive. In this communication, interface valence electron structure of TiC–NiAl composites was set up on the basis of Pauling's nature of the chemical bond, and valence electron density ρ of different atomic states TiC and NiAl composites in various planes was determined. From the viewpoint of biphase interface electron density continuing, the corresponding experimental phenomena are explained.

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Effects of boron on the mechanical properties of the TiAl–Ti3Al alloy: A first-principles investigation

Modern Physics Letters B ◽

10.1142/s0217984917500026 ◽

2017 ◽

Vol 31 (02) ◽

pp. 1750002

Author(s):

Zhong-Zhu Li ◽

Ye Wei ◽

Hong-Bo Zhou ◽

Guang-Hong Lu

Keyword(s):

Mechanical Properties ◽

First Principles ◽

Phase Interface ◽

Interstitial Site ◽

Site Preference ◽

Al Alloy ◽

Octahedral Interstitial Site ◽

Binary Phase ◽

Negative Effect ◽

Energy Formula

Employing a first-principles method in combination with the empirical criterions, we have investigated the site preference of boron (B) and its effect on the mechanical properties of the binary-phase TiAl–Ti3Al alloy. It is found that B energetically prefers to occupy the Ti-rich octahedral interstitial site, because B is more favorable to bond with Ti in comparison with Al. The occupancy tendency of B in the TiAl–Ti3Al alloy is the TiAl/Ti3Al interface [Formula: see text] Ti3Al [Formula: see text] TiAl, thus B tends to segregate into the binary-phase interface in the TiAl–Ti3Al alloy. The charge density difference shows that B at the TiAl–Ti3Al interface will form strong B–Ti bonds and weak B–Al bonds, leading to the significant increasing of the cleavage energy [Formula: see text] and the unstable stacking fault energy [Formula: see text]. This indicates that the presence of B will strengthen the TiAl/Ti3Al interface, but block its mobility. Further, the ratio of [Formula: see text]/[Formula: see text] of the B-doped system is 4.63%, 8.19% lower than that of the clean system. Based on the empirical criterions, B will have a negative effect on the ductility of the TiAl–Ti3Al alloy.

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