Dependence on a Bulk-Crystal Region Size in First-Principles Tensile Tests of Grain Boundaries

2017 ◽  
Vol 2017.30 (0) ◽  
pp. 277
Author(s):  
Masanori KOHYAMA ◽  
Hao WANG ◽  
Shingo TANAKA ◽  
Yoshinori SHIIHARA
2012 ◽  
Vol 53 (1) ◽  
pp. 140-146 ◽  
Author(s):  
Ru-Zhi Wang ◽  
Shingo Tanaka ◽  
Masanori Kohyama

2021 ◽  
pp. 153498
Author(s):  
Chen-Hao Xu ◽  
Yao-Ping Xie ◽  
Mei-Yi Yao ◽  
Li-Juan Hu ◽  
Xiao-Dong Lin

Materials ◽  
2020 ◽  
Vol 13 (24) ◽  
pp. 5785
Author(s):  
Abril Azócar Guzmán ◽  
Jeongwook Jeon ◽  
Alexander Hartmaier ◽  
Rebecca Janisch

Hydrogen embrittlement, which severely affects structural materials such as steel, comprises several mechanisms at the atomic level. One of them is hydrogen enhanced decohesion (HEDE), the phenomenon of H accumulation between cleavage planes, where it reduces the interplanar cohesion. Grain boundaries are expected to play a significant role for HEDE, since they act as trapping sites for hydrogen. To elucidate this mechanism, we present the results of first-principles studies of the H effect on the cohesive strength of α-Fe single crystal (001) and (111) cleavage planes, as well as on the Σ5(310)[001] and Σ3(112)[11¯0] symmetrical tilt grain boundaries. The calculated results show that, within the studied range of concentrations, the single crystal cleavage planes are much more sensitive to a change in H concentration than the grain boundaries. Since there are two main types of procedures to perform ab initio tensile tests, different in whether or not to allow the relaxation of atomic positions, which can affect the quantitative and qualitative results, these methods are revisited to determine their effect on the predicted cohesive strength of segregated interfaces.


Author(s):  
A. Bauer ◽  
M. Vollmer ◽  
T. Niendorf

AbstractIn situ tensile tests employing digital image correlation were conducted to study the martensitic transformation of oligocrystalline Fe–Mn–Al–Ni shape memory alloys in depth. The influence of different grain orientations, i.e., near-〈001〉 and near-〈101〉, as well as the influence of different grain boundary misorientations are in focus of the present work. The results reveal that the reversibility of the martensite strongly depends on the type of martensitic evolving, i.e., twinned or detwinned. Furthermore, it is shown that grain boundaries lead to stress concentrations and, thus, to formation of unfavored martensite variants. Moreover, some martensite plates seem to penetrate the grain boundaries resulting in a high degree of irreversibility in this area. However, after a stable microstructural configuration is established in direct vicinity of the grain boundary, the transformation begins inside the neighboring grains eventually leading to a sequential transformation of all grains involved.


Author(s):  
T. Yokoi ◽  
K. Ikawa ◽  
A. Nakamura ◽  
K. Matsunaga

Excess vibrational entropies are examined by performing first-principle lattice dynamics for grain boundaries in MgO, Al and Si. Bond-length changes are critical for excess entropy, although their bonding nature is originally very different.


2015 ◽  
Vol 90 ◽  
pp. 69-76 ◽  
Author(s):  
Klaus-Dieter Bauer ◽  
Mira Todorova ◽  
Kurt Hingerl ◽  
Jörg Neugebauer

2011 ◽  
Vol 59 (18) ◽  
pp. 7022-7028 ◽  
Author(s):  
Y. Purohit ◽  
L. Sun ◽  
O. Shenderova ◽  
R.O. Scattergood ◽  
D.W. Brenner

2010 ◽  
Vol 139-141 ◽  
pp. 180-184
Author(s):  
Yong Xue ◽  
Zhi Min Zhang ◽  
Li Hui Lang

In the present research, the influences of different extrusion ratios (15, 30, 45, 60, and 75) and extrusion temperatures (300°C, 330°C, 360°C, 390°C, 420°C) on the mechanical properties and microstructure of homogenized AZ80 alloy have been investigated through the tensile tests and via metallographic microscope observation. The results show that the alloy’s grain is small and small amounts of black hard and brittle second-phase β (Mg17Al12) are precipitated uniformly along the grain boundary causing the gradual increase of the alloy’s tensile strength at 330°C. When the extrusion temperature is up to 390°C, the grain size increases significantly, but the second phase precipitation along grain boundaries transforms into continuous and uniform-distribution precipitation within the grain. In this case, when the extrusion ratio is 60, the alloy’s tensile strength reaches its peak 390Mpa. As the extrusion temperature increases, inhomogeneous precipitation of the second-phase along grain boundaries increases, causing the decrease of the alloy’s strength. At the same temperature, the tensile strength increases firstly and then decreases as extrusion ratio increases. With the gradual increase of the refinement grain, the dispersed precipitates increase and the alloy’s tensile strength and plasticity reach their peaks when the extrusion temperature is 390°C. As the grain grows, the second phase becomes inhomogeneous distribution, and the alloy’s strength and plasticity gradually decrease.


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