scholarly journals First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films

2015 ◽  
Vol 142 (17) ◽  
pp. 174703 ◽  
Author(s):  
Saber Naserifar ◽  
William A. Goddard ◽  
Theodore T. Tsotsis ◽  
Muhammad Sahimi
Keyword(s):  
First Principles ◽  
Complex Materials ◽  
Amorphous Sic ◽  
Sic Films

scholarly journals Free Energy of Metals from Quasi-Harmonic Models of Thermal Disorder

Metals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 195
Author(s):  
Pavel A. Korzhavyi ◽  
Jing Zhang
Keyword(s):  
Free Energy ◽  
First Principles ◽  
Density Functional ◽  
Helmholtz Free Energy ◽  
Complex Materials ◽  
Predictive Capability ◽  
Temperature Dependent ◽  
Disordered Alloys ◽  
Thermal Disorder ◽  
Structure Calculations

A simple modeling method to extend first-principles electronic structure calculations to finite temperatures is presented. The method is applicable to crystalline solids exhibiting complex thermal disorder and employs quasi-harmonic models to represent the vibrational and magnetic free energy contributions. The main outcome is the Helmholtz free energy, calculated as a function of volume and temperature, from which the other related thermophysical properties (such as temperature-dependent lattice and elastic constants) can be derived. Our test calculations for Fe, Ni, Ti, and W metals in the paramagnetic state at temperatures of up to 1600 K show that the predictive capability of the quasi-harmonic modeling approach is mainly limited by the electron density functional approximation used and, in the second place, by the neglect of higher-order anharmonic effects. The developed methodology is equally applicable to disordered alloys and ordered compounds and can therefore be useful in modeling realistically complex materials.

scholarly journals Ion‐beam synthesis of amorphous SiC films: Structural analysis and recrystallization

1996 ◽  
Vol 79 (9) ◽  
pp. 6907-6913 ◽  
Author(s):  
C. Serre ◽  
L. Calvo‐Barrio ◽  
A. Pérez‐Rodríguez ◽  
A. Romano‐Rodríguez ◽  
J. R. Morante ◽  
...  
Keyword(s):  
Structural Analysis ◽  
Ion Beam ◽  
Ion Beam Synthesis ◽  
Amorphous Sic ◽  
Sic Films

Microstructural observation of Al/hydrogenated amorphous SiC films on thermal treatment

1992 ◽  
Vol 25 (5) ◽  
pp. 871-874 ◽  
Author(s):  
Bo Bian ◽  
Yi Cao ◽  
Jian Yie ◽  
Xiao-Ping Wang ◽  
Te-Xiu Zhao ◽  
...  
Keyword(s):  
Thermal Treatment ◽  
Microstructural Observation ◽  
Amorphous Sic ◽  
Hydrogenated Amorphous ◽  
Sic Films

Structural properties of amorphous SiC films and x-ray membranes by EXAFS

1992 ◽  
Vol 17 (1-4) ◽  
pp. 215-218 ◽  
Author(s):  
A.M. Haghiri-Gosnet ◽  
F. Rousseaux ◽  
E. Gat ◽  
J. Durand ◽  
A.M. Flank
Keyword(s):  
Structural Properties ◽  
X Ray ◽  
Amorphous Sic ◽  
Sic Films

Catalyst-free growth of carbon nanotubes by laser-annealing of amorphous SiC films

2004 ◽  
Vol 396 (1-3) ◽  
pp. 1-5 ◽  
Author(s):  
S. Botti ◽  
L.S. Asilyan ◽  
R. Ciardi ◽  
F. Fabbri ◽  
S. Loreti ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Laser Annealing ◽  
Catalyst Free ◽  
Free Growth ◽  
Amorphous Sic ◽  
Sic Films
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