scholarly journals Temperature Dependence of Self-Diffusion in Cr2O3 from First Principles

2019 ◽  
Vol 123 (36) ◽  
pp. 22139-22150 ◽  
Author(s):  
Bharat K. Medasani ◽  
Maria L. Sushko ◽  
Kevin M. Rosso ◽  
Daniel K. Schreiber ◽  
Stephen M. Bruemmer
Keyword(s):  
Temperature Dependence ◽  
First Principles ◽  
Self Diffusion

A first-principles study of self-diffusion and dilute solute diffusion of Au in FCC Ag

2021 ◽  
Vol 193 ◽  
pp. 110414
Author(s):  
K.N. Mackowski ◽  
C.Z. Hargather
Keyword(s):  
First Principles ◽  
Solute Diffusion ◽  
Self Diffusion ◽  
First Principles Study

Silver Self-Diffusion in Al2O3/QE22 Magnesium Alloy Matrix Composite

2009 ◽  
Vol 283-286 ◽  
pp. 155-160
Author(s):  
Ivo Stloukal ◽  
Jiří Čermák
Keyword(s):  
Magnesium Alloy ◽  
Temperature Dependence ◽  
Temperature Interval ◽  
Matrix Composite ◽  
Diffusion Coefficients ◽  
Volume Diffusion ◽  
Effective Diffusion ◽  
Measured Temperature ◽  
Alloy Matrix ◽  
Self Diffusion

Self-diffusion of 110mAg has been investigated in fiber reinforced QE22 magnesium alloy matrix composite. Short Saffil fibers (97% -Al2O3 + 3% SiO2) were used as reinforcement. The diffusion measurements were carried out in the temperature interval 648 – 728 K by serial sectioning method. The volume diffusion coefficients Dv (alloy without reinforcement) and the effective diffusion coefficients Deff (alloy with reinforcement) were obtained by analysis of the penetration curves. The silver diffusion coefficient in the interface boundary matrix/Saffil Di was also estimated. The temperature dependence of volume diffusion coefficients Dv was compared with previous data measured using 65Zn in the same alloy and with literature data for Zn impurity diffusion in Mg single crystal. It was observed, that the temperature dependence of both Deff and Di was significantly non-linear in the measured temperature interval. This behavior supports previous observations with zinc diffusion in the same alloy.

Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation

2014 ◽  
Vol 22 (8) ◽  
pp. 085012 ◽  
Author(s):  
Fernando L Dri ◽  
ShunLi Shang ◽  
Louis G Hector ◽  
Paul Saxe ◽  
Zi-Kui Liu ◽  
...  
Keyword(s):  
Temperature Dependence ◽  
Elastic Properties ◽  
First Principles ◽  
Crystalline Cellulose ◽  
Cellulose Iβ

scholarly journals First principles calculations of the thermodynamic stability of Ba, Zr, and O vacancies in BaZrO3

RSC Advances ◽  
2019 ◽  
Vol 9 (59) ◽  
pp. 34158-34165 ◽  
Author(s):  
N. Raja ◽  
D. Murali ◽  
S. V. M. Satyanarayana ◽  
M. Posselt
Keyword(s):  
Temperature Dependence ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Formation Energy ◽  
First Principles Calculations ◽  
Reservoir Conditions ◽  
Charge States ◽  
Atomic Reservoir

The temperature dependence of the free formation energy of Ba, Zr and O vacancies in BaZrO3 is investigated for all possible charge states and atomic reservoir conditions.

H permeation in molybdenum: temperature dependence and compensation effect from first-principles simulation

2019 ◽  
Vol 56 (11) ◽  
pp. 1014-1028
Author(s):  
Kun Jie Yang ◽  
Yue-Lin Liu ◽  
Peng Shao ◽  
Xu Zhang ◽  
Quan-Fu Han ◽  
...  
Keyword(s):  
Temperature Dependence ◽  
First Principles ◽  
Compensation Effect

Temperature dependence of water self-diffusion through lipid bilayers assessed by NMR

BIOPHYSICS ◽  
2008 ◽  
Vol 53 (2) ◽  
pp. 147-152 ◽  
Author(s):  
A. M. Khakimov ◽  
M. A. Rudakova ◽  
M. M. Doroginitskii ◽  
A. V. Filippov
Keyword(s):  
Temperature Dependence ◽  
Lipid Bilayers ◽  
Self Diffusion
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