.png){kind=icon}
.png){kind=icon}
Return
Non-bonding-driven martensitic transformation in NiTi
.png){kind=icon}
PRE
AI
Y
Z
J
刘
C
H
L
DOI：10.1016/j.scriptamat.2026.117356.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Martensitic transformation from high-temperature B2 phase to the low-temperature B19 ' phase in NiTi shape-memory alloys exhibits anomalous lattice expansion-a long-standing puzzle whose underlying mechanism has remained elusive. Here, we resolve this issue by introducing quantum-chemical bonding analysis, revealing that on-site electron interactions govern the phase transition. Quantitative analysis shows reduced bonding strength in the B19 ' phase, accounting for the volume anomaly. Crucially, the enhanced stability of the B19 ' phase arises from the contribution of on-site electrons near the Fermi level to the band-structure energy due to symmetry-breaking crystal-field effect, suggesting a cooperative Jahn-Teller-like distortion. Our findings uncover a weakened-yet-stabilized picture for martensitic transformations, providing novel electronic-scale insights into anomalous phase transitions.
Keywords:
Alloys
Phase transition
Shape memory effect
First-principles calculations
Chemical bonding analysis
Journal
IF:
5.6
Papers:
1.6W
Citations:
5.1W
Organization
Cited Papers