128 citations · 686 across the 16 of their papers we have counts for
7 papers · 1 filter
Grain boundary segregation of interstitial and substitutional impurity atoms in alpha-iron
M. Rajagopalan, M. A. Tschopp, K. N. Solanki
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impur…
Influence of ensemble boundary conditions (thermostat and barostat) on the deformation of amorphous polyethylene by molecular dynamics
M. A. Tschopp, J. L. Bouvard, D. K. Ward +2
Molecular dynamics simulations are increasingly being used to investigate the structural evolution of polymers during mechanical deformation, but relatively few studies focus on th…
Atomic scale investigation of grain boundary structure role on deformation and crack growth dynamics in Aluminum
I. Adlakha, M. A. Bhatia, K. N. Solanki +1
The role that grain boundary (GB) structure plays on the plasticity of interfaces with preexisting cracks and on the interface crack dynamics was investigated using MD for both <10…
The candidacy of shuffle and shear during compound twinning in hexagonal close-packed structures
Haitham El Kadiri, Christopher D. Barrett, Mark A. Tschopp
This paper proposes a systematic generalized formulation for calculating both atomic shuffling and shear candidates for a given compound twinning mode in hexagonal closed-packed me…
Binding Energetics of Substitutional and Interstitial Helium and Di-Helium Defects with Grain Boundary Structure in alpha-Fe
M. A. Tschopp, F. Gao, L. Yang +1
The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC alpha-Fe was explored. Ten different low Sigma grain…
Characterizing the local primary dendrite arm spacing in directionally-solidified dendritic microstructures
M. A. Tschopp, J. D. Miller, A. L. Oppedal +1
Characterizing the spacing of primary dendrite arms in directionally-solidified microstructures is an important step for developing process-structure-property relationships by enab…
An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method
S. Nouranian, M. A. Tschopp, S. R. Gwaltney +2
In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based o…