Ab initio investigation of the temperature-dependent elastic properties of Bi, Te and Cu

2020 ◽  
Vol 32 (48) ◽  
pp. 485902
Author(s):  
Michael Woodcox ◽  
Joshua Young ◽  
Manuel Smeu
2021 ◽  
Author(s):  
Pooja Vyas ◽  
N. K. Bhatt ◽  
P. R. Vyas

ACS Omega ◽  
2021 ◽  
Author(s):  
Khagendra Baral ◽  
Saro San ◽  
Ridwan Sakidja ◽  
Adrien Couet ◽  
Kumar Sridharan ◽  
...  

2021 ◽  
Vol 103 (2) ◽  
Author(s):  
Anton Schneider ◽  
Chu-Chun Fu ◽  
Osamu Waseda ◽  
Cyrille Barreteau ◽  
Tilmann Hickel

2005 ◽  
Vol 43 (4) ◽  
pp. 453-461 ◽  
Author(s):  
P. Lab�guerie ◽  
F. Pascale ◽  
M. M�rawa ◽  
C. Zicovich-Wilson ◽  
N. Makhouki ◽  
...  

Author(s):  
P. Rupnowski ◽  
M. Gentz ◽  
J. K. Sutter ◽  
M. Kumosa

In this work, a methodology has been presented for the evaluation of stiffness properties and temperature–dependent coefficients of thermal expansion of continuous fibres from the macroscopic properties of either unidirectional or woven composites. The methodology was used to determine the stiffness and thermal properties of T650–35 graphite fibres from the macroscopic input data of unidirectional and woven composites based on the same fibres embedded in a PMR–15 polyimide matrix. In the first part of the analysis, the fibre properties were determined directly from the unidirectional composite macro data using the inversed Eshelby–Mori–Tanaka approach. Subsequently, certain fibre properties were additionally evaluated indirectly from the woven composite, using the finite–element method and the concept of a representative unit cell. It has been shown that the temperature–dependent coefficients of thermal expansion of the fibres can be estimated from the unidirectional composite macro data with significantly smaller errors than in the case of the elastic properties. It has also been shown that the errors in the evaluation of the elastic properties of the fibres from the macro unidirectional composite data could be significantly reduced if the fibres were placed in a stiff matrix material: much stiffer than the polyimide resin. The longitudinal and transverse coefficients of thermal expansions and the shear modulus of the T650–35 fibres determined from the unidirectional composite analysis were successfully verified by investigating the woven composite.


2017 ◽  
Vol 53 (1) ◽  
pp. 1-7 ◽  
Author(s):  
J. Wang ◽  
Y. Du ◽  
X. Tao ◽  
Y. Ouyang ◽  
L. Zhang ◽  
...  

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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