Computational Materials Science

Title Publication Date Language Citations
Predicting the compressive strength of steel fiber added lightweight concrete using neural network2008/04/01English96
Elastic analysis for thick cylinders and spherical pressure vessels made of functionally graded materials2008/12/01English96
A study on large amplitude vibration of multilayered graphene sheets2011/01/01English96
First-principles study on structural, electronic and elastic properties of graphene-like hexagonal Ti2C monolayer2014/02/01English96
Generating derivative structures at a fixed concentration2012/06/01English95
Polymer design using genetic algorithm and machine learning2021/01/01English95
Fast computation of first-order elastic–plastic closures for polycrystalline cubic-orthorhombic microstructures2007/05/01English94
An analytical model for predicting springback and side wall curl of sheet after U-bending2007/02/01English94
Artificial neural network approach to predict the flow stress in the isothermal compression of as-cast TC21 titanium alloy2011/03/01English94
Two-scale modeling of transport properties of cement paste: Formation factor, electrical conductivity and chloride diffusivity2015/12/01English94
Calculating elastic constants in high-entropy alloys using the coherent potential approximation: Current issues and errors2016/01/01English94
ALKEMIE: An intelligent computational platform for accelerating materials discovery and design2021/01/01English93
Continuum structures equivalent in normal mode vibrations to single-walled carbon nanotubes2008/10/01English93
Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: Methodology and applications2012/04/01English93
Wave propagation of fluid-conveying single-walled carbon nanotubes via gradient elasticity theory2010/10/01English93
Micro-scale modelling of bovine cortical bone fracture: Analysis of crack propagation and microstructure using X-FEM2012/02/01English93
Simulation of the elastic response and the buckling modes of single-walled carbon nanotubes2005/02/01English93
Numerical simulation for stress/strain distribution and microstructural evolution in 42CrMo steel during hot upsetting process2008/10/01English93
Application of machine learning methods for the prediction of crystal system of cathode materials in lithium-ion batteries2016/05/01English93
The effect of plasticity theory on predicted residual stress fields in numerical weld analyses2012/03/01English93
A new mathematical model for predicting flow stress of typical high-strength alloy steel at elevated high temperature2010/03/01English92
Structural, elastic and electronic properties of intermetallics in the Pt–Sn system: A density functional investigation2009/10/01English92
Microstructure models for cellular materials2009/02/01English92
Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps2020/04/01English92
MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems2016/09/01English92
Elastic modeling of point-defects and their interaction2018/05/01English91
TE Design Lab: A virtual laboratory for thermoelectric material design2016/02/01English91
Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC2009/12/01English91
Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster2012/03/01English91
Using graphene to simplify the adsorption of methane on shale in MD simulations2017/06/01English91