Computational Materials Science

Title Publication Date Language Citations
Graphitization as a precursor to wear of diamond in machining pure iron: A molecular dynamics investigation2009/04/01English77
Thermal effects on the stability of embedded carbon nanotubes2010/01/01English77
Computer-aided identification of the yield curve of a sheet metal after onset of necking2004/09/01English77
A model for strain-induced martensitic transformation of TRIP steel with strain rate2007/07/01English76
Formaldehyde adsorption on pristine, Al-doped and mono-vacancy defected boron nitride nanosheets: A first principles study2012/04/01English76
Lattice constant prediction of cubic and monoclinic perovskites using neural networks and support vector regression2010/12/01English76
Large-scale modeling of carbon-nanotube composites by a fast multipole boundary element method2005/09/01English76
Investigation on the tensile properties of three-dimensional full five-directional braided composites2013/09/01English76
A simulation of dynamic recrystallization by coupling a cellular automaton method with a topology deformation technique2008/01/01English76
A comparative study of Young’s modulus of single-walled carbon nanotube by CPMD, MD and first principle simulations2009/09/01English76
Calculating electronic stopping power in materials from first principles2018/07/01English76
Application of microstructure sensitive design to structural components produced from hexagonal polycrystalline metals2008/08/01English76
Bio-inspired composite structures subjected to underwater impulsive loading2014/02/01English76
A perceptive comparison of the cellular automata and Monte Carlo techniques in application to static recrystallization modeling in polycrystalline materials2013/02/01English75
Development and validation of a 3D computational tool to describe concrete behaviour at mesoscale. Application to the alkali-silica reaction2009/10/01English75
Two-dimensional Janus transition-metal dichalcogenides with intrinsic ferromagnetism and half-metallicity2018/09/01English75
First-principles elastic constants and electronic structure of beryllium chalcogenides BeS, BeSe and BeTe2007/02/01English75
Axial buckling analysis of single-walled carbon nanotubes in thermal environments via the Rayleigh–Ritz technique2011/08/01English75
Structural and electronic properties of pentacene molecule and molecular pentacene solid2004/03/01English75
The parallel replica dynamics method – Coming of age2015/04/01English75
First-principle prediction of half-metallic ferrimagnetism of the Heusler alloys Mn2CoZ (Z=Al, Ga, Si, Ge) with a high-ordered structure2008/06/01English74
Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study2010/10/01English74
Effect of boundary conditions on the MD simulation of nanoindentation2014/12/01English74
Technologic parameter optimization of gas quenching process using response surface method2007/02/01English74
General trends in the structural, electronic and elastic properties of the M3AlC2 phases (M = transition metal): A first-principle study2010/09/01English74
Two-dimensional sheet of germanium selenide as an anode material for sodium and potassium ion batteries: First-principles simulation study2018/11/01English73
First-principles calculations of elastic and thermodynamic properties of the four main intermetallic phases in Al–Zn–Mg–Cu alloys2014/10/01English73
PRISMS-Plasticity: An open-source crystal plasticity finite element software2019/11/01English73
A model for precipitation strengthening in multi-particle systems2014/08/01English73
Computational fluid dynamics studies on heat generation during friction stir welding of aluminum alloy2013/11/01English73