Modeling the Effects of Varying the Ti Concentration on the Mechanical Properties of Cu–Ti Alloys
Fotopoulos V, O’Hern C, Shattuck M, Shluger A. Modeling the Effects of Varying the Ti Concentration on the Mechanical Properties of Cu–Ti Alloys. ACS Omega 2024, 9: 10286-10298. PMID: 38463266, PMCID: PMC10918840, DOI: 10.1021/acsomega.3c07561.Peer-Reviewed Original ResearchModified embedded atom methodDensity functional theoryInclusion of TiMolecular dynamicsTi atomsUniaxial tension deformationPolycrystalline CuDensity functional theory calculationsCu cellsPartial Shockley dislocationsMechanical propertiesGrain boundaries of CuGrain boundariesEmbedded atom methodEngineering of grain boundariesFraction of Ti atomsTensile stressLevel of local deformationLocal charge densityShockley dislocationsFunctional theoryAtom methodUniaxial tensile loadingMD simulationsInteratomic potentials