田付阳

硕士生导师

博士生导师

学科:凝聚态物理

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短程有序预测及其对合金本征性质的影响

发布时间:2024-05-16 点击次数:

The characterization of short-range order (SRO) and its influence on performance are a widely debated topics

in high-entropy alloys (HEAs). In this work, taking the Co-Fe-Ni-Ti alloy without complicated magnetism as a benchmark of 3d HEAs, we investigate the effect of SRO on local lattice distortion (LLD), general stacking fault energy (GSFE), tensile and shear strength of FCC Co30Fe16.66Ni36.67Ti16.67 via the combination of Monte Carlo (MC) and molecular dynamics (MD). This alloy shows the typical SRO of Ti-X (X= Fe, Co) atomic pairs, while the segregation of Ti-Ti atomic pairs. The SRO has a minor inhibition on LLD. Considering the thermal vibration induced atomic displacement, the degree of LLD increases nonlinearly with increasing temperature. Both the severe LLD and SRO are helpful to tune the GSFE at finite temperature. The SRO enhances the degree of deformation twinning and delays the appearance of the HCP phase but increases the number of HCP-type atoms as the energy buffers. For the polycrystalline systems, SRO promotes the precipitation of BCC phase at grain boundaries and the number of HCP-type atoms in the grain and activates the deformation of slip surfaces. Therefore SRO could play a key role for the outstanding strength and plasticity of Co-Fe-Ni-Ti HEAs.