Essay: The mechanical properties of B2 structure

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The mechanical properties of B2 structure (CsCl-type structure) intermetallic compounds,
such as the transition-metal aluminides, have attracted much attention due to their high
strength, stiffness, high melting temperature, low density and good corrosion resistance for
elevated temperature engineering applications [1-5]. But their brittleness at room temperature
sharply limits their usefulness. In 2003, a large family of rare earth intermetallics has been
discovered to be ductile and tough at room temperature [6]. These intermetallics have CsCltype
(B2) structure [6]. As known, about 20 compounds in this new family have been tested
[6] and the tensile tests of these materials showed remarkable ductility. That ductility is
usually improved by techniques such as testing at high temperature [7], in zerohumidity
atmospheres [8] or by adding dopants [9]. The structural, elastic and thermodynamic
properties of the ErCu, ErAg, ErAu, DyCu, NdAg, LaCd and YIn compounds are very
important to the novel material design and further scientific and technical investigations.
Furthermore, a number of experimental and theoretical calculations are reported in
literature. Electronic structure and elastic behaviour of LaCd compound have been studied
theoretically by H. Devi et al [10]. The thermodynamics and thermo-elastic properties for
ductile DyCu has been reported in ref [11] using the molecular dynamics simulation. A recent
work [12], reports elastic and thermodynamics properties of ErAg and NdAg compounds with
the projector augmented wave (PAW) method. The variation of magnetic susceptibility with
temperature and magnetization under magnetic fields for ErAu were studied experimentally
by Takejiro et al. [13]. There are also some works dealing with the thermodynamics
properties and phase diagrams in ErAu [14]. In ref [15], the full-potential linearized
augmented plane wave method (FP-LAPW) was used to calculate the electronic structure and
structural stability of YIn. It is important to note that no experimental work is available on
mechanical and thermodynamic properties of ErCu and ErAu compounds.
Among all that literature we have found little works related to mechanical and thermal
properties such as Young modulus and Poisson ratio related to the elastic constants, Debye
temperature (qD), thermal expansions and heat capacities (Cp and Cv) for these compounds.
Lack of the study of these properties has motivated us to undertake a systematic study of these
compounds. In the present work, we primarily aimed to start a comprehensive theoretical
calculation of the structural and thermo-elastic properties for these intermetallic compounds
based on density functional theory (DFT). Our analysis will be based on ab-initio calculations
performed with a state-of-the-art electronic structure method, namely the full-potential linear
augmented plane wave (FP-LAPW) method [16, 17].

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