128 citations · 173 across the 7 of their papers we have counts for
7 papers
Torsional Behavior of Carbon-Doped Ferrous Nanowires: Atomic-Scale Insights from MD Simulations
Charith L. Hirimuthugodage, Laalitha S. I. Liyanage, K. G. S. H. Gunawardana
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulation…
A molecular dynamics investigation of the dependence of mechanical properties of steel nanowires on C concentration
J. K. Liyanage, M. D. Nadeesha Tharundi, Laalitha S. I. Liyanage
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials wer…
The AFLOW Fleet for Materials Discovery
Cormac Toher, Corey Oses, David Hicks +48
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the d…
AFLOW: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians
A. R. Supka, T. E. Lyons, L. Liyanage +10
Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW we introduce a frame…
Site occupancy and magnetic properties of Al-substituted M-type strontium hexaferrite
Vivek Dixit, Chandani N. Nandadasa, Seong-Gon Kim +5
We use first-principles total-energy calculations based on density functional theory to study the site occupancy and magnetic properties of Al-substituted -type strontium hexafe…
Theory of magnetic enhancement in strontium hexaferrite through Zn-Sn pair substitution
Laalitha S. I. Liyanage, Sungho Kim, Yang Ki Hong +3
We study the site occupancy and magnetic properties of Zn-Sn substituted M-type Sr-hexaferrite SrFe(ZnSn)O with x = 1 using first-principles tot…
Structural, elastic and thermal properties of cementite (FeC) calculated using Modified Embedded Atom Method
Laalitha S. I. Liyanage, Jeff Houze, Sungho Kim +4
Structural, elastic and thermal properties of cementite (FeC) were studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously deve…