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Keywords
(7)
Activation Energy
Diffusion Coefficient
First Principle
firstprinciples calculation
Lattice Parameter
Generalized Gradient Approximation
Local Density Approximation
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SelfDiffusion Coefficient of fcc Mg: FirstPrinciples Calculations and SemiEmpirical Predictions
SelfDiffusion Coefficient of fcc Mg: FirstPrinciples Calculations and SemiEmpirical Predictions,10.1007/s1166901198545,Journal of Phase Equilibri
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SelfDiffusion Coefficient of fcc Mg: FirstPrinciples Calculations and SemiEmpirical Predictions
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Dongdong Zhao
,
Yi Kong
,
Aijun Wang
,
Liangcai Zhou
,
Senlin Cui
,
Xiaoming Yuan
,
Lijun Zhang
,
Yong Du
Firstprinciples calculations and semiempirical equations are employed to determine the selfdiffusion mobility of fcc Mg. All factors entering the vacancymediated selfdiffusion coefficient, which include the equilibrium lattice parameter, the enthalpy of vacancy formation and atom migration, and the vibrational entropy of vacancy formation as well as the effective frequency, are evaluated with the
local density approximation
(LDA) and
generalized gradient approximation
(GGA) in firstprinciples calculations. These computed quantities are then utilized to calculate the selfdiffusion coefficient of fcc Mg. For comparison, four widely used semiempirical equations are also used to estimate the selfdiffusion coefficient of fcc Mg. The comparisons show that firstprinciples calculations and semiempirical equations yield values close to the
activation energy
Q for selfdiffusion of fcc Mg from the LDA calculation, but the diffusion prefactor D 0 predicted from the four semiempirical equations are all about one order of magnitude larger than those from the firstprinciples calculations. Based on the comparison for the selfdiffusion coefficients of fcc Al computed with the firstprinciples method and semiempirical approaches, it is concluded that the selfdiffusion coefficient of fcc Mg calculated with the LDA method is more accurate than the estimation from semiempirical approaches.
Journal:
Journal of Phase Equilibria and Diffusion  J PHASE EQUILIB DIFFUS
, vol. 32, no. 2, pp. 128137, 2011
DOI:
10.1007/s1166901198545
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References
(29)
SelfDiffusion Rates in Al from Combined FirstPrinciples and ModelPotential Calculations
(
Citations: 5
)
Nils Sandberg
,
Blanka MagyariKöpe
,
Thomas R. Mattsson
Journal:
Physical Review Letters  PHYS REV LETT
, vol. 89, no. 6, 2002
Carbon dissolution and diffusion in ferrite and austenite from first principles
(
Citations: 17
)
D. E. Jiang
,
Emily A. Carter
Journal:
Physical Review B  PHYS REV B
, vol. 67, no. 21, 2003
Solute Diffusion in Metals: Larger Atoms Can Move Faster
(
Citations: 4
)
A. Janotti
,
M. Krčmar
,
C. Fu
,
R. Reed
Journal:
Physical Review Letters  PHYS REV LETT
, vol. 92, no. 8, 2004
First Principles Calculation of the Interdiffusion Coefficient in Binary Alloys
(
Citations: 7
)
A. van der Ven
,
G. Ceder
Journal:
Physical Review Letters  PHYS REV LETT
, vol. 94, no. 4, 2005
FirstPrinciples Calculation of SelfDiffusion Coefficients
(
Citations: 5
)
M. Mantina
,
Y. Wang
,
R. Arroyave
,
L. Q. Chen
,
Z. K. Liu
,
C. Wolverton
Journal:
Physical Review Letters  PHYS REV LETT
, vol. 100, no. 21, 2008