Computational Materials Science

Title Publication Date Language Citations
Prediction of mechanical properties of recycled aggregate concretes containing silica fume using artificial neural networks and fuzzy logic2008/03/01English157
Correlation between hardness and elastic moduli of the covalent crystals2011/05/01English157
Material parameters identification: Gradient-based, genetic and hybrid optimization algorithms2008/12/01English155
Electronic structures of relaxed BiOX (X=F, Cl, Br, I) photocatalysts2008/10/01English154
Predicting the thermodynamic stability of perovskite oxides using machine learning models2018/07/01English154
Modelling the diffusivity of mortar and concrete using a three-dimensional mesostructure with several aggregate shapes2013/10/01English152
Three-dimensional modeling of the microstructure evolution during metal additive manufacturing2018/01/01English152
Large-scale ab initio calculations based on three levels of parallelization2008/04/01English150
Phase field modeling of directional fracture in anisotropic polycrystals2015/02/01English150
Wave propagation in fluid-conveying viscoelastic carbon nanotubes based on nonlocal strain gradient theory2016/02/01English150
Nonlocal finite element model for vibrations of embedded multi-layered graphene sheets2010/10/01English150
Design of acoustic trim based on geometric modeling and flow simulation for non-woven2006/11/01English148
Material behavior modelling in micro/meso-scale forming process with considering size/scale effects2008/10/01English145
MD simulations of molybdenum disulphide (MoS2): Force-field parameterization and thermal transport behavior2010/03/01English144
Vibration of single-layered graphene sheet-based nanomechanical sensor via nonlocal Kirchhoff plate theory2012/08/01English144
The AFLOW Library of Crystallographic Prototypes: Part 12017/08/01English142
Mechanical properties of graphene: Effects of layer number, temperature and isotope2013/04/01English141
Random models versus periodic models for fibre reinforced composites2006/12/01English140
Molecular dynamics simulations of lattice thermal conductivity and spectral phonon mean free path of PbTe: Bulk and nanostructures2012/02/01English140
The Electrolyte Genome project: A big data approach in battery materials discovery2015/06/01English139
A review on phase field modeling of martensitic phase transformation2013/09/01English139
Topological shape optimization of microstructural metamaterials using a level set method2014/05/01English138
Comparison of the implicit and explicit finite element methods using crystal plasticity2007/04/01English138
Topology optimization of microstructures of cellular materials and composites for macrostructures2013/02/01English137
Numerical and experimental investigations on welding residual stress in multi-pass butt-welded austenitic stainless steel pipe2008/04/01English137
Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu)2014/12/01English136
Non-linear peristaltic flow of a fourth grade fluid in an inclined asymmetric channel2007/04/01English136
Understanding dopant and defect effect on H2S sensing performances of graphene: A first-principles study2013/03/01English136
Selective function of Al12N12 nano-cage towards NO and CO molecules2012/09/01English136
A coupled Cellular Automaton–Lattice Boltzmann model for grain structure simulation during additive manufacturing2016/11/01English136