First-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich corner

Systematic first-principles calculations of the single crystal elastic stiffness constants (cij?s) and the polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young?s modulus (E) have been performed for series binary and ternary Al compounds at 0 K. In addition, the temperature-dependent elastic properties for some technologically important phases are calculated. The cij?s are calculated by means of an efficient strain-stress method. Phonon density of states or Debye model is employed to calculate the linear thermal expansion, which is then used to calculate the temperature dependence of elastic properties. The calculated temperature-dependent elastic properties are compiled in the format of CALPHAD (CALculation of PHAse Diagram) type formula. The presently computed elastic properties for Al compounds are needed for simulation of microstructure evolution of commercial Al alloys during series of processing route.

Download Full-text

Effects of alloying elements on elastic properties of Al by first-principles calculations

Journal of Mining and Metallurgy Section B Metallurgy ◽

10.2298/jmmb140116002w ◽

2014 ◽

Vol 50 (1) ◽

pp. 37-44 ◽

Cited By ~ 9

Author(s):

J. Wang ◽

Y. Du ◽

S.L. Shang ◽

Z.K. Liu ◽

Y. Li

Keyword(s):

Bulk Modulus ◽

Elastic Properties ◽

First Principles ◽

Al Alloys ◽

Alloying Elements ◽

First Principles Calculations ◽

Generalized Gradient ◽

Polycrystalline Aggregates ◽

Relationship Of ◽

G Ratio

The effects of alloying elements (Co, Cu, Fe, Ge, Hf, Mg, Mn, Ni, Si, Sr, Ti, V, Y, Zn, and Zr) on elastic properties of Al have been investigated using first-principles calculations within the generalized gradient approximation. A supercell consisting of 31 Al atoms and one solute atom is used. A good agreement is obtained between calculated and available experimental data. Lattice parameters of the studied Al alloys are found to be depended on atomic radii of solute atoms. The elastic properties of polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young?s modulus (E), and the B/G ratio are also determined based on the calculated elastic constants (cij?s). It is found that the bulk modulus of Al alloys decreases with increasing volume due to the addition of alloying elements and the bulk modulus is also related to the total molar volume (Vm) and electron density (nAl31x) with the relationship of nAl31x=1.0594+0.0207?B/Vm. These results are of relevance to tailor the properties of Al alloys.

Download Full-text

Elastic properties of long periodic stacking ordered phases in Mg-Gd-Al alloys: A first-principles study

Intermetallics ◽

10.1016/j.intermet.2018.04.009 ◽

2018 ◽

Vol 98 ◽

pp. 18-27 ◽

Cited By ~ 9

Author(s):

Hongyeun Kim ◽

William Yi Wang ◽

Shun-Li Shang ◽

Laszlo J. Kecskes ◽

Kristopher A. Darling ◽

...

Keyword(s):

Elastic Properties ◽

First Principles ◽

Al Alloys ◽

First Principles Study ◽

Ordered Phases

Download Full-text

First-Principles Investigation of Phase Stability, Elastic and Thermodynamic Properties in L12 Co3(Al,Mo,Ta) Phase

Materials Science Forum ◽

10.4028/www.scientific.net/msf.898.438 ◽

2017 ◽

Vol 898 ◽

pp. 438-445

Author(s):

Qiang Yao ◽

Tong Lu ◽

Qiong Wang ◽

Yan Wang ◽

Yu Hong Zhu

Keyword(s):

Thermodynamic Properties ◽

Phase Stability ◽

First Principles ◽

Linear Thermal Expansion ◽

Temperature Dependent ◽

Shear Moduli ◽

Young’S Moduli ◽

High Temperature Alloys ◽

Temperature Dependences ◽

Significant Temperature

First-principles calculations have been performed to investigate the phase stability, elastic, and thermodynamic properties of Co3(Al,Mo,Ta) with the L12 structure. Calculated elastic constants showed that Co3(Al,Mo,Ta) is mechanically stable and possesses intrinsic ductility. Young’s and shear moduli of polycrystalline Co3(Al,Mo,Ta) were calculated using the Voigt-Reuss-Hill approach. It was found that the shear and Young’s moduli of Co3(Al,Mo,Ta) were smaller than those of Co3(Al,W). States density indicated the existence of covalent-like bonding in Co3(Al,Mo,Ta). Temperature-dependent thermodynamic properties of Co3(Al,Mo,Ta) could be described satisfactorily using the Debye-Grüneisen approach, including entropy, enthalpy, heat capacity and linear thermal expansion coefficient, showing their significant temperature dependences. Furthermore the obtained data could be employed in the modeling of thermodynamic and mechanical properties of Co-based alloys to enable the design of high temperature alloys.

Download Full-text

Temperature-dependent elastic stiffness constants of α- and θ-Al2O3from first-principles calculations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/22/37/375403 ◽

2010 ◽

Vol 22 (37) ◽

pp. 375403 ◽

Cited By ~ 45

Author(s):

Shun-Li Shang ◽

Hui Zhang ◽

Yi Wang ◽

Zi-Kui Liu

Keyword(s):

First Principles ◽

Elastic Stiffness ◽

First Principles Calculations ◽

Temperature Dependent

Download Full-text

First-Principles Study on Elastic Properties of AlN

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.821-822.841 ◽

2013 ◽

Vol 821-822 ◽

pp. 841-844 ◽

Cited By ~ 1

Author(s):

Xin Tan ◽

Zhen Yang Xin ◽

Xue Jie Liu ◽

Qing Ge Mu

Keyword(s):

Elastic Properties ◽

Brittle Material ◽

First Principles ◽

Elastic Anisotropy ◽

Three Dimensional ◽

Elastic Stiffness ◽

Wurtzite Structure ◽

Shear Moduli ◽

Young’S Moduli ◽

Zinc Blende

Structural and elastic properties of AlN are investigated by using First-principles. Both of wurtzite and zinc-blende structures are investigated, respectively. The bulk moduli of the wurtzite structure and zinc blende AlN are 194.2GPa and 187GPa, which obtained by the elastic stiffness constants respectively. Shear moduli are 136GPa and 124GPa. Young's moduli are 331GPa and 305GPa. Poisson's ratio and Pugh criterion suggests that both of them are brittle material. The brittleness of wurtzite AlN is higher than that of zinc-blende AlN. The elastic anisotropy of the bulk moduli and shear moduli were discussed. Three-dimensional anisotropic of the young's modulus were analyzed.

Download Full-text

First-principles calculations of structural, electronic, magnetic and elastic properties of Mo 2 FeB 2 under high pressure

Royal Society Open Science ◽

10.1098/rsos.172247 ◽

2018 ◽

Vol 5 (7) ◽

pp. 172247

Author(s):

Bin Wang ◽

Benyuan Ma ◽

Wei Song ◽

Zhe Fu ◽

Zhansheng Lu

Keyword(s):

Heat Capacity ◽

High Pressure ◽

Elastic Properties ◽

First Principles ◽

Dynamic Properties ◽

Magnetic Moments ◽

Debye Model ◽

Ferromagnetic Phase ◽

First Principles Calculations ◽

Anisotropy Index

The structural, electronic, magnetic and elastic properties of Mo 2 FeB 2 under high pressure have been investigated with first-principles calculations. Furthermore, the thermal dynamic properties of Mo 2 FeB 2 were also studied with the quasi-harmonic Debye model. The volume of Mo 2 FeB 2 decreases with the increase in pressure. Using the analysis of the density of the states, atom population and Mulliken overlap population, it is observed that as the pressure increases, the B–B bonds are strengthened and the B–Mo covalency decreases. Moreover, for all pressures, Mo 2 FeB 2 is detected in the anti-ferromagnetic phase and the magnetic moments decrease with the increase in pressure. The calculated bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal anisotropy index all increase with the increase in pressure. From thermal expansion coefficient analysis, it is found that Mo 2 FeB 2 shows good volume invariance under high pressure and temperature. The examination of the dependence of heat capacity on the temperature and pressure shows that heat capacity is more sensitive to temperature than to pressure.

Download Full-text

Structural and elastic properties of Cu6Sn5 and Cu3Snfrom first-principles calculations

Journal of Materials Research ◽

10.1557/jmr.2009.0273 ◽

2009 ◽

Vol 24 (7) ◽

pp. 2361-2372 ◽

Cited By ~ 13

Author(s):

Jiunn Chen ◽

Yi-Shao Lai ◽

Ping-Feng Yang ◽

Chung-Yuan Ren ◽

Di-Jing Huang

Keyword(s):

Electronic Structure ◽

Elastic Modulus ◽

Elastic Properties ◽

First Principles ◽

Elastic Anisotropy ◽

Lattice Structure ◽

Elastic Stiffness ◽

First Principles Calculations ◽

Atomic Lattice ◽

Microstructure Effect

We investigated the elastic properties of two tin-copper crystalline phases, the η′-Cu6Sn5 and ε-Cu3Sn, which are often encountered in microelectronic packaging applications. The full elastic stiffness of both phases is determined based on strain-energy relations using first-principles calculations. The computed results show the elastic anisotropy of both phases that cannot be resolved from experiments. Our results, suggesting both phases have the greatest stiffness along the c direction, particularly showed the unique in-plane elastic anisotropy associated with the lattice modulation of the Cu3Sn superstructure. The polycrystalline moduli obtained using the Voigt-Reuss scheme are 125.98 GPa for Cu6Sn5 and 134.16 GPa for Cu3Sn. Our data analysis indicates that the smaller elastic moduli of Cu6Sn5 are attributed to the direct Sn–Sn bond in Cu6Sn5. We reassert the elastic modulus and hardness of both phases using the nanoindentation experiment for our calculation benchmark. Interestingly, the computed polycrystalline elastic modulus of Cu6Sn5 seems to be overestimated, whereas that of Cu3Sn falls nicely in the range of reported data. Based on the observations, the elastic modulus of Cu6Sn5 obtained from nanoindentation tests admit the microstructure effect that is absent for Cu3Sn is concluded. Our analysis of electronic structure shows that the intrinsic hardness and elastic modulus of both phases are dominated by electronic structure and atomic lattice structure, respectively.

Download Full-text

Temperature-dependent elastic properties ofα-beryllium from first principles

Physical Review B ◽

10.1103/physrevb.76.235109 ◽

2007 ◽

Vol 76 (23) ◽

Cited By ~ 24

Author(s):

K. Kádas ◽

L. Vitos ◽

R. Ahuja ◽

B. Johansson ◽

J. Kollár

Keyword(s):

Elastic Properties ◽

First Principles ◽

Temperature Dependent

Download Full-text

EXAFS Debye-Waller Factors of B2-FeAl Alloys

VNU Journal of Science Mathematics - Physics ◽

10.25073/2588-1124/vnumap.4597 ◽

2021 ◽

Vol 37 (2) ◽

Author(s):

Nguyen Thi Hong ◽

Nguyen Ba Duc ◽

Ho Khac Hieu

Keyword(s):

Debye Model ◽

Al Alloys ◽

Temperature Dependent ◽

X Ray ◽

Debye Frequency ◽

X Ray Absorption ◽

Analytical Expressions ◽

Theoretical Results ◽

B2 Structure ◽

Good Agreement

This work develops the anharmonic correlated Debye model to study the temperature-dependent extended X-ray absorption fine structure (EXAFS) Debye-Waller factors (DWFs) of B2-FeAl alloys. We derived the analytical expressions of the EXAFS DWF and Debye frequency as functions of temperature. Numerical calculations were performed for Fe1-yAly alloys with various Al concentration (y = 0.35, 0.40, 0.45 and 0.50) in which Fe-Al alloys still maintained B2 structure. The good agreement between our theoretical results with previous data verifies our developed theory. Our calculations show that DWFs of Fe1-yAly alloys increase robustly when temperature and/or Al concentration in Fe1-yAly alloys increase. The increasing of DWF will cause the reduction of the amplitude of EXAFS.

Download Full-text