First-principles study of the lattice dynamics, thermodynamic properties and electron-phonon coupling ofYB6

2007 ◽  
Vol 76 (21) ◽  
Author(s):  
Ying Xu ◽  
Lijun Zhang ◽  
Tian Cui ◽  
Yan Li ◽  
Yu Xie ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Lattice Dynamics ◽  
Phonon Coupling ◽  
First Principles Study ◽  
Electron Phonon Coupling

scholarly journals First-principles study of electron-phonon coupling and magnetoresistance of LaBi under pressure

2020 ◽  
Vol 101 (15) ◽  
Author(s):  
Jian-Feng Zhang ◽  
Peng-Jie Guo ◽  
Miao Gao ◽  
Kai Liu ◽  
Zhong-Yi Lu
Keyword(s):  
First Principles ◽  
Phonon Coupling ◽  
First Principles Study ◽  
Electron Phonon Coupling

A First-Principles Study of Electron-Phonon Coupling of OsB2

2014 ◽  
Vol 597 ◽  
pp. 113-116
Author(s):  
Yue Qin Wang ◽  
Juan Gao ◽  
Shao Ping Yan
Keyword(s):  
Transition Temperature ◽  
First Principles ◽  
Linear Response ◽  
Lattice Dynamics ◽  
Superhard Material ◽  
Superconducting Transition ◽  
Phonon Coupling ◽  
Phonon Modes ◽  
Electron Phonon Coupling ◽  
Coulomb Pseudopotential

We investigated the lattice dynamics and electron-phonon coupling (EPC) of superhard material OsB2by first-principles linear response calculations. The calculated EPC parameters for the optical phonon modes at Г indicate that the heavy Os atoms play the most important role in deciding the superconducting behavior, and there are sizeable contributions from lighter B atoms to EPC. Our calculated EPC constant is 0.42, and the estimated superconducting transition temperatureTcis 2.1 K using the Coulomb pseudopotentialμ*=0.125, in excellent agreement with the experimental ones.

scholarly journals A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc

Materials ◽  
2021 ◽  
Vol 14 (8) ◽  
pp. 1837
Author(s):  
Ankit Gupta ◽  
Bengü Tas ◽  
Dominique Korbmacher ◽  
Biswanath Dutta ◽  
Yulia Neitzel ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Finite Temperature ◽  
Phonon Coupling ◽  
Host Matrix ◽  
Mechanical Coupling ◽  
Electron Phonon Coupling ◽  
The One ◽  
Coherency Loss ◽  
Fine Tune

We present a first-principles assessment of the finite-temperature thermodynamic properties of the intermetallic Al3Sc phase including the complete spectrum of excitations and compare the theoretical findings with our dilatometric and calorimetric measurements. While significant electronic contributions to the heat capacity and thermal expansion are observed near the melting temperature, anharmonic contributions, and electron–phonon coupling effects are found to be relatively small. On the one hand, these accurate methods are used to demonstrate shortcomings of empirical predictions of phase stabilities such as the Neumann–Kopp rule. On the other hand, their combination with elasticity theory was found to provide an upper limit for the size of Al3Sc nanoprecipitates needed to maintain coherency with the host matrix. The chemo-mechanical coupling being responsible for the coherency loss of strengthening precipitates is revealed by a combination of state-of-the-art simulations and dedicated experiments. These findings can be exploited to fine-tune the microstructure of Al-Sc-based alloys to approach optimum mechanical properties.

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