Computational Materials Science

Title Publication Date Language Citations
Energy band gap and optical properties of lithium niobate from ab initio calculations2013/11/01English59
Equivalent beams for carbon nanotubes2008/08/01English59
Comparison of Green–Kubo and NEMD heat flux formulations for thermal conductivity prediction using the Tersoff potential2013/03/01English59
First-principles study of self-diffusion in hcp Mg and Zn2010/12/01English59
Prediction of residual stresses in a dissimilar metal welded pipe with considering cladding, buttering and post weld heat treatment2009/12/01English59
Detection and numerical analysis of the most efforted places in turbine blades under real working conditions2012/11/01English59
Application of highly stretchable and conductive two-dimensional 1T VS2 and VSe2 as anode materials for Li-, Na- and Ca-ion storage2019/04/01English59
First-principles calculations on Mg/TiB2 interfaces2018/06/01English59
Electronic and optical properties of monolayer black phosphorus induced by bi-axial strain2018/03/01English59
Elastoplasticity of auxetic materials2012/11/01English59
Molecular dynamics evaluation of strain rate and size effects on mechanical properties of FCC nickel nanowires2011/01/01English59
A dislocation density based constitutive law for BCC materials in crystal plasticity FEM2007/03/01English59
Transverse vibration of circular graphene sheet-based mass sensor via nonlocal Kirchhoff plate theory2014/04/01English59
Concrete calcium leaching at variable temperature: Experimental data and numerical model inverse identification2010/06/01English59
Density functional theory study on electronic and photocatalytic properties of orthorhombic AgInS22014/08/01English59
Computational investigation of capillary absorption in concrete using a three-dimensional mesoscale approach2014/05/01English58
A methodology for prediction of forming limit stress diagrams considering the strain path effect2009/04/01English58
Modeling the evolution of texture and grain shape in Mg alloy AZ31 using the crystal plasticity finite element method2009/05/01English58
Directional coarsening in nickel-base superalloys and its effect on the mechanical properties2009/12/01English58
Modelling of size effects in microforming process with consideration of grained heterogeneity2013/09/01English58
The first-principles study on physical properties and phase stability of Boron-V (BN, BP, BAs, BSb and BBi) compounds2014/01/01English58
Effect of impurities on grain boundary cohesion in bcc iron2008/10/01English58
3-D FEM-simulation of hot forming processes for the production of a connecting rod2006/07/01English58
Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method2016/02/01English58
Hashin–Shtrikman bounds on the bulk modulus of a nanocomposite with spherical inclusions and interface effects2010/05/01English58
DFT+U predictions: The effect of oxygen vacancy on the structural, electronic and photocatalytic properties of Mn-doped BiOCl2013/04/01English58
Cluster expansion method and its application in computational materials science2016/12/01English58
AFLOW-ML: A RESTful API for machine-learning predictions of materials properties2018/09/01English58
Predictive modeling of dynamic fracture growth in brittle materials with machine learning2018/06/01English58
An analytical model for estimating deformation in laser forming2006/10/01English58