scholarly journals An Atomistic Modeling Study of Alloying Element Impurity Element, and Transmutation Products on the cohesion of A Nickel E5 {l_brace}001{r_brace} Twist Grain Boundary

2003 ◽  
Author(s):  
G.A. Young Jr. ◽  
R. Najafabadi ◽  
W. Strohmayer ◽  
D.G. Baldrey ◽  
B. Hamm ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Impurity Element ◽  
Atomistic Modeling ◽  
Alloying Element ◽  
Transmutation Products ◽  
Modeling Study

scholarly journals Atomistic modeling study of a strain-free stress driven grain boundary migration mechanism

2017 ◽  
Vol 134 ◽  
pp. 52-56 ◽  
Author(s):  
Liang Wan ◽  
Akio Ishii ◽  
Jun-Ping Du ◽  
Wei-Zhong Han ◽  
Qingsong Mei ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Boundary Migration ◽  
Grain Boundary Migration ◽  
Atomistic Modeling ◽  
Migration Mechanism ◽  
Modeling Study

scholarly journals Defect Character at Grain Boundary Facet Junctions: A Combined HRSTEM and Atomistic Modeling Study of a Σ=5 Grain Boundary in Fe

2015 ◽  
Vol 21 (S3) ◽  
pp. 1455-1456
Author(s):  
D.L. Medlin ◽  
K. Hattar ◽  
J. Zimmerman ◽  
F. Abdeljawad ◽  
S.M. Foiles
Keyword(s):  
Grain Boundary ◽  
Atomistic Modeling ◽  
Boundary Facet ◽  
Defect Character ◽  
Modeling Study

scholarly journals Alloying Element Segregation and Grain Boundary Reconstruction, Atomistic Modeling

Metals ◽  
2019 ◽  
Vol 9 (12) ◽  
pp. 1319 ◽  
Author(s):  
Lidia Karkina ◽  
Iliya Karkin ◽  
Andrey Kuznetsov ◽  
Yuri Gornostyrev
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Large Scale ◽  
Nearest Neighbors ◽  
Atomistic Modeling ◽  
Alloying Element ◽  
Covalent Bonds ◽  
Atomic Size ◽  
Solute Atoms ◽  
Al Matrix

Grain boundary (GB) segregation is an important phenomenon that affects many physical properties, as well as microstructure of polycrystals. The segregation of solute atoms on GBs and its effect on GB structure in Al were investigated using two approaches: First principles total energy calculations and the finite temperature large-scale atomistic modeling within hybrid MD/MC approach comprising molecular dynamics and Monte Carlo simulations. We show that the character of chemical bonding is essential in the solute–GB interaction, and that formation of directed quasi-covalent bonds between Si and Zn solutes and neighboring Al atoms causes a significant reconstruction of the GB structure involving a GB shear-migration coupling. For the solutes that are acceptors of electrons in the Al matrix and have a bigger atomic size (such as Mg), the preferred position is determined by the presence of extra volume at the GB and/or reduced number of the nearest neighbors; in this case, the symmetric GB keeps its structure. By using MD/MC approach, we found that GBs undergo significant structural reconstruction during segregation, which can involve the formation of single- or double-layer segregations, GB splitting, and coupled shear-migration, depending on the details of interatomic interactions.

Atomistic Modeling of Grain Boundary Migration in Nickel

2020 ◽  
Vol 22 (10) ◽  
pp. 2000115
Author(s):  
Mariia A. Korneva ◽  
Sergei V. Starikov ◽  
Alexander P. Zhilyaev ◽  
Iskander S. Akhatov ◽  
Petr A. Zhilyaev
Keyword(s):  
Grain Boundary ◽  
Boundary Migration ◽  
Grain Boundary Migration ◽  
Atomistic Modeling

Docking 90Sr radionuclide in cement: An atomistic modeling study

2014 ◽  
Vol 70-71 ◽  
pp. 39-44 ◽  
Author(s):  
Mostafa Youssef ◽  
Roland J.-M. Pellenq ◽  
Bilge Yildiz
Keyword(s):  
Atomistic Modeling ◽  
Modeling Study

Effects of Alloying Elements on Iron Grain Boundary Cohesion

1997 ◽  
Vol 492 ◽  
Author(s):  
X. Chen ◽  
D. E. Ellis ◽  
G. B. Olson
Keyword(s):  
Molecular Dynamics ◽  
Free Surface ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Alloying Elements ◽  
Alloying Element ◽  
Long Time ◽  
Structure Calculations

For a long time, understanding the mechanisms of impurity-promoted embrittlement in iron and the consequent cohesion(decohesion) effects has been a challenge for materials scientists. The role alloying elements play in impurity-promoted embrittlement is important due to either their direct intergranular cohesion(decohesion) effects or effects upon embrittling potency of other impurities. Some alloying elements like Pd and Mo are known to be helpful for intergranular cohesion in iron and some other alloying elements like Mn are known to segregate to and weaken iron grain boundaries dramatically[1]. There have been intensive investigations on these mechanisms for a long time and especially, with the progress in computing techniques in recent years, calculations on more realistic models have become possible[2–4]. In this paper we briefly present our studies on some selected alloying-element/iron grain boundaries(GB) and free surface(FS) systems. The effects of Pd, Mo, Mn and Cr on the Fe Σ5 (031) grain boundary and its corresponding (031) free surface are examined, using a combination of molecular dynamics(MD) and first-principles electronic structure calculations. Section 2 gives a brief introduction to the methods used and Section 3 gives the main results.

Atomistic Modeling of Grain Boundary Fracture in Diamond

1998 ◽  
Vol 539 ◽  
Author(s):  
O.A. Shenderova ◽  
D.W. Brenner ◽  
A. Omeltchenko ◽  
X. Su ◽  
L. Yang
Keyword(s):  
Grain Boundary ◽  
Polycrystalline Diamond ◽  
Atomistic Modeling ◽  
Crack Behavior ◽  
Bond Order Potential ◽  
Symmetrical Tilt ◽  
Grain Boundary Fracture ◽  
Dynamics Simulations ◽  
Cohesive Energies ◽  
Boundary Fracture

AbstractMolecular dynamics simulations using a bond-order potential were carried out to investigate the behavior under load of several <001> and <011> symmetrical tilt grain boundaries in diamond. Cohesive energies, work for fracture, maximum stresses and strains as functions of the type of grain boundary were evaluated. It was found that special short-periodic GBs possess higher strength and resistance to a crack propagation than GBs in the nearby misorientation range. Crack behavior in polycrystalline diamond samples under an applied load was also simulated, and found to be predominantly transgranular.

Atomistic modeling of the segregation of lead impurities to a grain boundary in an aluminum bicrystalline solid

2008 ◽  
Vol 493 (1-2) ◽  
pp. 97-100 ◽  
Author(s):  
Y. Purohit ◽  
S. Jang ◽  
D.L. Irving ◽  
C.W. Padgett ◽  
R.O. Scattergood ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Atomistic Modeling
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