Correlations of Equilibrium Properties and Electronic Structure of Pure Metals

First principles calculations were carried out to study the equilibrium properties of metals, including the electrons at bonding critical point; ebcp; cohesive energy; Ecoh; bulk modulus; B; and, atomic volume; V. 44 pure metals, including the s valence (alkali), p valence (groups III to V), and d valence (transition) metals were selected. In the present work, the electronic structure parameter ebcp has been considered to be a bridge connecting with the equilibrium properties of metals, and relationships between ebcp and equilibrium properties (V; Ecoh; and B) are established. It is easy to estimate the equilibrium properties (Ecoh; V, and B) of pure metals through proposed formulas. The relationships that were derived in the present work might provide a method to study the intrinsic mechanisms of the equilibrium properties of alloys and to develop new alloys.

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The first-principles calculations of the electronic structure of the surfaces of pure metals and layers adsorbed on their surfaces

Electrochimica Acta ◽

10.1016/0013-4686(89)80004-0 ◽

1989 ◽

Vol 34 (1) ◽

pp. 19-27 ◽

Cited By ~ 5

Author(s):

E.V. Chulkov ◽

V.M. Silkin ◽

A.G. Lipnitskii ◽

V.E. Panin

Keyword(s):

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Pure Metals

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First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge

Physical Chemistry Chemical Physics ◽

10.1039/b926499j ◽

2010 ◽

Vol 12 (21) ◽

pp. 5619 ◽

Cited By ~ 90

Author(s):

Delphine Cabaret ◽

Amélie Bordage ◽

Amélie Juhin ◽

Mounir Arfaoui ◽

Emilie Gaudry

Keyword(s):

Electronic Structure ◽

Transition Metals ◽

Absorption Spectra ◽

Structure Analysis ◽

First Principles ◽

First Principles Calculations ◽

X Ray ◽

X Ray Absorption

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First-Principles Calculations of Electronic Structure and Structural Properties for MoV, MoNb, and MoTa

MRS Proceedings ◽

10.1557/proc-646-n5.33.1 ◽

2000 ◽

Vol 646 ◽

Cited By ~ 2

Author(s):

R. de Coss ◽

A. Aguayo ◽

G. Murrieta

Keyword(s):

Electronic Structure ◽

Melting Point ◽

Bulk Modulus ◽

First Principles ◽

Electronic Structure Calculations ◽

Full Potential ◽

First Principles Calculations ◽

Augmented Plane Wave ◽

Linearized Augmented Plane Wave ◽

Structure Calculations

ABSTRACTFirst-principles total-energy electronic structure calculations based on the full-potential linearized augmented plane wave (LAPW) method have been used to study the electronic and elastic properties of MoV, MoNb, and MoTa with the B2 (CsCl) estructure. From the calculated values for the bulk modulus we have determined the melting temperature using an empirical correlation. The chemical bond and the electronic structure around the Fermi level are analyzed. In particular, we found that MoTa which have the experimental determined highest melting point of the studied materials, present the largest bulk modulus and the highest degree of covalence bonding of these intermetallic compounds.

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DESIGNING SUPERHARD MATERIALS BY INCORPORATING BORON INTO HEAVY TRANSITION METALS

Modern Physics Letters B ◽

10.1142/s0217984909019405 ◽

2009 ◽

Vol 23 (10) ◽

pp. 1281-1290 ◽

Cited By ~ 14

Author(s):

YONGCHENG LIANG ◽

ANHU LI ◽

JIANZHI ZHAO ◽

WENQING ZHANG

Keyword(s):

Transition Metals ◽

Plane Wave ◽

Bulk Modulus ◽

First Principles ◽

Pseudopotential Method ◽

First Principles Calculations ◽

Superhard Materials ◽

Hard Materials ◽

Structural Mechanisms ◽

High Bulk

First-principles calculations on the incompressibility, elasticity and hardness of the Os , OsB 2, Re , and ReB 2 materials have systematically been performed by the plane-wave basis pseudopotential method. Transition metals Os and Re , which have high bulk modulus but low hardness, can be converted into hard materials by combining them with small B atoms. Moreover, electronic and structural mechanisms of ReB 2 and OsB 2 are analyzed in detail and compared. It is shown that incorporating small B atoms into heavy transition metals should be a valid pathway to obtain new superhard materials.

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First-Principles Study of the Mechanical Properties of ScAl Microalloyed by 4d-Transition Metals

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.852.198 ◽

2014 ◽

Vol 852 ◽

pp. 198-202

Author(s):

Shuo Huang ◽

Chuan Hui Zhang ◽

Rui Zi Li ◽

Jing Sun ◽

Jiang Shen

Keyword(s):

Mechanical Properties ◽

Transition Metals ◽

Shear Modulus ◽

Bulk Modulus ◽

Elastic Constants ◽

First Principles ◽

First Principles Calculations ◽

Cauchy Pressure ◽

Theoretical Results ◽

Elastic Coefficients

The structural and elastic properties of B2 ScAl doped with Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag and Cd elements are studied by using first-principles calculations. The calculated elastic coefficients of pure ScAl are consistent with other theoretical results. The results of elastic constants indicate that all the ScAl-based alloys discussed are mechanically stable. The bulk modulusB, shear modulusG, Youngs modulusY, Pugh ratioB/Gand Cauchy pressure (C12-C44) are investigated. It is found that the addition of Ru that prefers Al site in ScAl can increase the stiffness of ScAl and improve its ductility.

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