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The effects of solute and deformation on the mobility of screw dislocation cores in bcc molybdenum
被引:0
|作者:
Zhou, Kangzhi
[1
]
Feng, Jiajun
[1
]
Liu, Ziran
[1
,2
]
Deng, Huiqiu
[3
]
Jia, Lixia
[4
]
He, Xinfu
[4
]
机构:
[1] Hunan Normal Univ, Key Lab Low Dimens Quantum Struct & Quantum Contro, Key Lab Matter Microstruct & Funct Hunan Prov, Minist Educ,Dept Phys, Changsha 410081, Hunan, Peoples R China
[2] Hunan Normal Univ, Inst Interdisciplinary Studies, Changsha 410081, Hunan, Peoples R China
[3] Hunan Univ, Sch Phys & Elect, Hunan Prov Key Lab High Energy Scale Phys & Applic, Changsha 410082, Peoples R China
[4] China Inst Atom Energy, Div Reactor Engn Technol Res, Beijing 102413, Peoples R China
基金:
国家重点研发计划;
关键词:
screw dislocation;
molybdenum;
first-principles calculations;
GENERALIZED GRADIENT APPROXIMATION;
MO;
1ST-PRINCIPLES;
SIMULATION;
ALLOYS;
METALS;
ORIGIN;
GLIDE;
D O I:
10.1088/1361-651X/adbde2
中图分类号:
T [工业技术];
学科分类号:
08 ;
摘要:
In body-centered cubic metals such as molybdenum, screw dislocations critically govern the plastic deformation behavior of alloys. The presence of solute atoms in alloys can effectively alter the formation and movement of screw dislocations. In this study, we employed first-principles calculations to delve into the electronic origins of these influences. Initially, we constructed single atomic column and triple atomic column models to simulate the formation of screw dislocations with solute atoms. Our investigation revealed that tantalum (Ta) and tungsten (W) increase the formation energy of solute-dislocation interactions, while osmium (Os), iridium (Ir), and platinum (Pt) have the opposite effect. Subsequently, utilizing a screw dislocation dipole model under shear deformation, we explored the combined effects of solute atoms and deformation on dislocation core movement. We found that Os, Ir, and Pt, located as the first nearest neighbors of the dislocation core, exhibit an attractive effect on the dislocation core. Solute atoms at specific positions can alter the direction of dislocation slip, inducing cross-slip and enhancing material ductility. In contrast, under the same stress, Ta and W exhibit repulsion towards the dislocation core and cannot change the direction of dislocation slip, only altering the energy barrier for dislocation core movement. This work provides atomic-scale insights into solute-induced dislocation dynamics, offering guidelines for advanced Mo alloy design.
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页数:15
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