Hybrid molecule/cluster statistical thermodynamics （HMCST） method is an efficient tool to simulate nano-scale systems under quasi-static loading at finite temperature. In this paper, a self-adaptive algorithm is dev...Hybrid molecule/cluster statistical thermodynamics （HMCST） method is an efficient tool to simulate nano-scale systems under quasi-static loading at finite temperature. In this paper, a self-adaptive algorithm is developed for this method. Explicit refinement criterion based on the gradient of slip shear deformation and a switching criterion based on generalized Einstein approximation is proposed respectively. Results show that this self-adaptive method can accurately find clusters to be refined or transferred to molecules, and efficiently refine or trans- fer the clusters. Furthermore, compared with fully atomistic simulation, the high computational efficiency of the self-adaptive method appears very attractive.展开更多
Microstructural evolution and mechanical properties of cryogenic rolled Fe-36Ni steel were investigated. The annealed Fe-36Ni steel was rolled at cryogenic temperature（ 123-173 K） with 20%- 90% rolling reduction in ...Microstructural evolution and mechanical properties of cryogenic rolled Fe-36Ni steel were investigated. The annealed Fe-36Ni steel was rolled at cryogenic temperature（ 123-173 K） with 20%- 90% rolling reduction in thickness.The deformation process was accompanied by twinning at cryogenic temperature,and the mean thickness of deformation twins was about 200 nm with 20% rolling reduction. When the rolling reduction was above 40%,twinning was suppressed due to the stress concentration in the tested steel. Deformation microstructure of Fe-36Ni steel consisted of both twin boundaries and dislocations by cryogenic rolling（ CR）,while it only contained dislocations after rolling at room temperature（ RT）. The tensile strength of Fe-36Ni steel was improved to 930 MPa after 90% reduction at cryogenic temperature,while the tensile strength after 90% reduction at RT was only 760 MPa. More dislocations could be produced as the nucleation sites of recrystallization during CR process.展开更多
基金supported by the National Natural Science Foundation of China (Nos.10932011,10772181,10732090,10772012 and 11021262)the National Basic Research Program of China (No.2007CB814803)
文摘Hybrid molecule/cluster statistical thermodynamics （HMCST） method is an efficient tool to simulate nano-scale systems under quasi-static loading at finite temperature. In this paper, a self-adaptive algorithm is developed for this method. Explicit refinement criterion based on the gradient of slip shear deformation and a switching criterion based on generalized Einstein approximation is proposed respectively. Results show that this self-adaptive method can accurately find clusters to be refined or transferred to molecules, and efficiently refine or trans- fer the clusters. Furthermore, compared with fully atomistic simulation, the high computational efficiency of the self-adaptive method appears very attractive.
基金Item Sponsored by Research Fund for the Central Universities of China(N130607002)National Natural Science Foundation of China(51174057,51274062)Research Fund for the Doctoral Program of Higher Education of China(20130042110040)
文摘Microstructural evolution and mechanical properties of cryogenic rolled Fe-36Ni steel were investigated. The annealed Fe-36Ni steel was rolled at cryogenic temperature（ 123-173 K） with 20%- 90% rolling reduction in thickness.The deformation process was accompanied by twinning at cryogenic temperature,and the mean thickness of deformation twins was about 200 nm with 20% rolling reduction. When the rolling reduction was above 40%,twinning was suppressed due to the stress concentration in the tested steel. Deformation microstructure of Fe-36Ni steel consisted of both twin boundaries and dislocations by cryogenic rolling（ CR）,while it only contained dislocations after rolling at room temperature（ RT）. The tensile strength of Fe-36Ni steel was improved to 930 MPa after 90% reduction at cryogenic temperature,while the tensile strength after 90% reduction at RT was only 760 MPa. More dislocations could be produced as the nucleation sites of recrystallization during CR process.
