Computational Materials Science

Title Publication Date Language Citations
Molecular dynamics simulation studies on the size dependent tensile deformation and fracture behaviour of body centred cubic iron nanowires2015/06/01English71
Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride2017/02/01English71
The AFLOW Library of Crystallographic Prototypes: Part 22019/04/01English71
Ab initio investigations of the phase stability in group IVB and VB transition metal carbides2016/02/01English71
Mesoscale finite element prediction of concrete failure2011/05/01English71
Temporal development of melt-pool morphology and clad geometry in laser powder deposition2011/05/01English71
Molecular dynamics simulations of swift heavy ion induced defect recovery in SiC2013/02/01English71
Adsorption of Na on intrinsic, B-doped, N-doped and vacancy graphenes: A first-principles study2014/04/01English70
First-principles studies of the structural, elastic, electronic and thermal properties of Ni3Si2013/03/01English70
Transient dynamic crack analysis in non-homogeneous functionally graded piezoelectric materials by the X-FEM2013/03/01English70
Molecular dynamics study on the mechanical properties of Portland cement clinker phases2016/06/01English70
FP-LAPW investigation of electronic structure of TaN and TaC compounds2005/04/01English70
Advanced microstructure classification by data mining methods2018/06/01English70
A plasticity model for calculating stress–strain sequences under multiaxial nonproportional cyclic loading2003/11/01English70
Crystal plasticity finite-element simulation of work-hardening behavior in a magnesium alloy sheet under biaxial tension2012/01/01English70
Prediction of elastic properties of cement pastes at early ages2010/01/01English70
Structure of foams modeled by Laguerre–Voronoi tessellations2013/02/01English70
Comparison of phase-field and cellular automaton models for dendritic solidification in Al–Cu alloy2012/04/01English70
Influence of size effect on the springback of sheet metal foils in micro-bending2011/07/01English70
eXtended Finite Element Method for fracture characterization of adhesive joints in pure mode I2011/02/01English70
Interaction between single-walled carbon nanotubes and polymers: A molecular dynamics simulation study with reactive force field2012/06/01English70
FEM prediction of welding residual stresses in a SUS304 girth-welded pipe with emphasis on stress distribution near weld start/end location2010/12/01English69
A general and efficient computational procedure for modelling the Kapitza thermal resistance based on XFEM2011/02/01English69
Modified embedded-atom method interatomic potentials for the Co-Cr, Co-Fe, Co-Mn, Cr-Mn and Mn-Ni binary systems2017/04/01English69
Mechanical responses of pristine and defective C3N nanosheets studied by molecular dynamics simulations2018/05/01English69
Molecular simulation of reverse osmosis for heavy metal ions using functionalized nanoporous graphenes2017/11/01English69
Effect of interphase on elastic behavior of multiwalled carbon nanotube reinforced composite2014/05/01English69
Influence of drill parameters on bone temperature and necrosis: A FEM modelling and in vitro experiments2012/07/01English69
Strategy for the optical property studies in ultraviolet nonlinear optical crystals from density functional theory2012/07/01English69
Size-dependent non-linear mechanical properties of graphene nanoribbons2011/05/01English69