18 citations · 27 across the 3 of their papers we have counts for
3 papers
On the Relationship and Distinction Between Atomic Density and Coordination Number in Describing Grain Boundaries
Reza Darvishi Kamachali, Theophilus Wallis
Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrins…
Giant segregation transition as origin of liquid metal embrittlement in the Fe-Zn system
Reza Darvishi Kamachali, Theophilus Wallis, Yuki Ikeda +5
A giant Zn segregation transition is revealed using CALPHAD-integrated density-based modelling of segregation into Fe grain boundaries (GBs). The results show that above a threshol…
Thermal stability of nano-scale ferroelectric domains by molecular dynamics modeling
Arne J. Klomp, Ruben Khachaturyan, Theophilus Wallis +2
Ultra-dense domain walls are increasingly important for many devices but their microscopic properties are so far not fully understood. Here we use molecular dynamic simulations to…