TY - JOUR
T1 - Solute effects on the Σ3 111[11-0] tilt grain boundary in BCC Fe
T2 - Grain boundary segregation, stability, and embrittlement
AU - Hu, Yong Jie
AU - Wang, Yi
AU - Wang, William Y.
AU - Darling, Kristopher A.
AU - Kecskes, Laszlo J.
AU - Liu, Zi Kui
N1 - Funding Information:
The financial support from the U.S. Army Research Laboratory under contract W911NF-08-2-0084 is greatly acknowledged. This work is also supported in part by a grant of computer time from the DoD High Performance Computing Modernization Program at U.S. Air Force Research Laboratory (ARFL) DoD Supercomputing Resource Center ( DSRC ), and in part by a grant of computer time from the DoD High Performance Computing Modernization Program at U.S. Army Research Laboratory (ARL) DoD Supercomputing Resource Center (DSRC). First-principles calculations also partially used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant No. ACI-1053575 , and were partially carried out on the LION clusters at the Pennsylvania State University supported by the Materials Simulation Center and the Institute for CyberScience. Appendix A
Funding Information:
The financial support from the U.S. Army Research Laboratory under contract W911NF-08-2-0084 is greatly acknowledged. This work is also supported in part by a grant of computer time from the DoD High Performance Computing Modernization Program at U.S. Air Force Research Laboratory (ARFL) DoD Supercomputing Resource Center (DSRC), and in part by a grant of computer time from the DoD High Performance Computing Modernization Program at U.S. Army Research Laboratory (ARL) DoD Supercomputing Resource Center (DSRC). First-principles calculations also partially used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant No. ACI-1053575, and were partially carried out on the LION clusters at the Pennsylvania State University supported by the Materials Simulation Center and the Institute for CyberScience.
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2020/1
Y1 - 2020/1
N2 - Solute segregation can profoundly affect the thermodynamic stability and cohesive properties of the grain boundaries (GBs) in Fe-based alloys. In the present work, first-principles calculations based on density functional theory (DFT) are performed to understand the atomistic mechanisms of the solute-GB interactions under the dilute limit condition. The segregation effects of six transition metal elements (Cr, Ni, Cu, Zr, Ta, and W) on the Σ3 111[11-0] tilt boundary in BCC Fe are systematically studied by examining GB energy, solute segregation energy, and GB cohesion. The solute segregation energy is verified to be composed of a combination of the strain and electronic contributions rather than either of them alone, even for the solute elements with large atomic volume. The potential effects of the FCC/BCC polymorphic phase transformations on the solute segregation behaviors are also discussed. The dynamic change in atomic and electronic structures with straining are investigated to provide physical insights into the effects of solute segregation on the properties of the GB cohesion.
AB - Solute segregation can profoundly affect the thermodynamic stability and cohesive properties of the grain boundaries (GBs) in Fe-based alloys. In the present work, first-principles calculations based on density functional theory (DFT) are performed to understand the atomistic mechanisms of the solute-GB interactions under the dilute limit condition. The segregation effects of six transition metal elements (Cr, Ni, Cu, Zr, Ta, and W) on the Σ3 111[11-0] tilt boundary in BCC Fe are systematically studied by examining GB energy, solute segregation energy, and GB cohesion. The solute segregation energy is verified to be composed of a combination of the strain and electronic contributions rather than either of them alone, even for the solute elements with large atomic volume. The potential effects of the FCC/BCC polymorphic phase transformations on the solute segregation behaviors are also discussed. The dynamic change in atomic and electronic structures with straining are investigated to provide physical insights into the effects of solute segregation on the properties of the GB cohesion.
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U2 - 10.1016/j.commatsci.2019.109271
DO - 10.1016/j.commatsci.2019.109271
M3 - Article
AN - SCOPUS:85073365074
SN - 0927-0256
VL - 171
JO - Computational Materials Science
JF - Computational Materials Science
M1 - 109271
ER -