Ab initiodetermination of the elastic properties of ferromagnetic body-centered cubic Fe-Mn-Al alloys

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.

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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

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Numerical Study on the Elastic Properties of Perforated Hollow Spheres Structure in Body-Centered Cubic Pattern

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/381/1/012118 ◽

2018 ◽

Vol 381 ◽

pp. 012118

Author(s):

Meiling Dai ◽

Fujun Yang ◽

Xiaoyuan He

Keyword(s):

Elastic Properties ◽

Numerical Study ◽

Hollow Spheres ◽

Body Centered Cubic

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Hydrogen Trapping in bcc Iron

Materials ◽

10.3390/ma13102288 ◽

2020 ◽

Vol 13 (10) ◽

pp. 2288 ◽

Cited By ~ 6

Author(s):

Anastasiia S. Kholtobina ◽

Reinhard Pippan ◽

Lorenz Romaner ◽

Daniel Scheiber ◽

Werner Ecker ◽

...

Keyword(s):

Density Functional ◽

Atomic Level ◽

Body Centered Cubic ◽

Hydrogen Trapping ◽

Functional Theory ◽

Bcc Iron ◽

Ferromagnetic Body ◽

Fundamental Understanding ◽

Crystal Lattice Defects ◽

Trapping Sites

Fundamental understanding of H localization in steel is an important step towards theoretical descriptions of hydrogen embrittlement mechanisms at the atomic level. In this paper, we investigate the interaction between atomic H and defects in ferromagnetic body-centered cubic (bcc) iron using density functional theory (DFT) calculations. Hydrogen trapping profiles in the bulk lattice, at vacancies, dislocations and grain boundaries (GBs) are calculated and used to evaluate the concentrations of H at these defects as a function of temperature. The results on H-trapping at GBs enable further investigating H-enhanced decohesion at GBs in Fe. A hierarchy map of trapping energies associated with the most common crystal lattice defects is presented and the most attractive H-trapping sites are identified.

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