scholarly journals Structure and properties of YAlO3/NbC heterogeneous nucleation interface: First principles calculation and experimental research

2019 ◽  
Vol 773 ◽  
pp. 264-276 ◽  
Author(s):  
Zhijun Shi ◽  
Sha Liu ◽  
Yefei Zhou ◽  
Xiaolei Xing ◽  
Xuejun Ren ◽  
...  
Keyword(s):  
Experimental Research ◽  
Heterogeneous Nucleation ◽  
First Principles ◽  
First Principles Calculation ◽  
Structure And Properties

scholarly journals The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

2016 ◽  
Vol 2016 ◽  
pp. 1-8
Author(s):  
Fuda Guo ◽  
Junyan Wu ◽  
Shuai Liu ◽  
Yongzhong Zhan
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Indium Content ◽  
The Other ◽  
First Principles Calculation ◽  
First Principles Calculations ◽  
Structure And Properties ◽  
Functional Theory ◽  
Formation Enthalpies

The phase stability, mechanical, electronic, and thermodynamic properties of In-Zr compounds have been explored using the first-principles calculation based on density functional theory (DFT). The calculated formation enthalpies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristics and there is a common hybridization between In-p and Zr-d states near the Fermi level. Elastic properties have been taken into consideration. The calculated results on the ratio of the bulk to shear modulus (B/G) validate that InZr3has the strongest deformation resistance. The increase of indium content results in the breakout of a linear decrease of the bulk modulus and Young’s modulus. The calculated theoretical hardness ofα-In3Zr is higher than the other In-Zr compounds.

scholarly journals First-principles calculation of influence of alloying elements on NbC heterogeneous nucleation in steel

2017 ◽  
Vol 66 (16) ◽  
pp. 168101
Author(s):  
Xiong Hui-Hui ◽  
Liu Zhao ◽  
Zhang Heng-Hua ◽  
Zhou Yang ◽  
Yu Yuan
Keyword(s):  
Heterogeneous Nucleation ◽  
First Principles ◽  
Alloying Elements ◽  
First Principles Calculation

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
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