The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.
计算材料科学的目标是报告的结果，提供新的或独特的见解，或显着扩大我们的理解，材料的性质或现象相关的设计，合成，加工，表征和利用。为了与期刊相关，结果应应用于或适用于提交文件中讨论的特定材料系统。
Representative volume element (RVE) based crystal plasticity study of void growth on phase boundary in titanium alloys
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.02.005
Effect of atom vacancies on elastic and electronic properties of transversely isotropic boron nitride nanotubes: A comprehensive computational study
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.10.013
Atomistic mechanisms of chemical mechanical polishing of diamond (1 0 0) in aqueous H2O2/pure H2O: Molecular dynamics simulations using reactive force field (ReaxFF)
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.10.041
Understanding the role of general interfaces in the overall behavior of composites and size effects
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.02.042
D-A-π-A based organic dyes for efficient DSSCs: A theoretical study on the role of π-spacer
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.01.033
The impact of alloying elements on the precipitation stability and kinetics in iron based alloys : An atomistic study
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.02.007
Void growth and coalescence in Cu-Ta metallic glasses using molecular dynamics
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.06.009
Exploring materials band structure space with unsupervised machine learning
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.11.002
Spall damage in single crystal Al with helium bubbles under decaying shock loading via molecular dynamics study
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.02.019
Defect energetics for diffusion in CrMnFeCoNi high-entropy alloy from first-principles calculations
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.109163
Mechanism of material removal during nanofinishing of aluminium in aqueous KOH: A reactive molecular dynamics simulation study
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.09.042
Investigation of grain boundary and orientation effects in polycrystalline metals by a dislocation-based crystal plasticity model
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.12.010
Elastic properties of 4d transition metal alloys : Values and trends
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.12.027
Size effect on the thermal conductivity of octadecanoic acid: A molecular dynamics study
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.11.012
An atomistic study of phase transition in cubic diamond Si single crystal subjected to static compression
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.09.037
Hybrid Monte Carlo – Finite element simulation of microstructural evolution during annealing of severely deformed Sn-5Sb alloy
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.03.030
Effects of dislocation density, temperature and Cr concentration on helium behavior in α-Fe
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.12.054
Temperature and crystal orientation dependence of dislocation slip and twin nucleation in bilayer Ni/Ni3Al interface
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.02.017
A systematic determination of hubbard U using the GBRV ultrasoft pseudopotential set
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.109137
New insights into the microstructures and mechanical responses of large-scale colliding aluminum nanospheres
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.03.031
Molecular dynamics simulations of helium clustering and bubble growth under tungsten surfaces
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.03.008
Thermo-mechanical properties of Ni-Mo solid solutions: A first-principles study
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.11.027
Inertial migration of neutrally buoyant prolate and oblate spheroids in plane Poiseuille flow using dissipative particle dynamics simulations
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.02.048
Electronic and mechanic properties of a new cubic boron nitride
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.02.034
Effects of transmutation elements in tungsten
来源期刊：Computational Materials ScienceDOI：10.1016/j.commatsci.2019.03.002
Modified embedded-atom method potential of niobium for studies on mechanical properties
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.01.047
Formation of the core-shell structures from bimetallic Janus-like nanoclusters under low-energy Ar and Ar13 impacts: A molecular dynamics study
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.12.002
Coexistence of half-metallicity and martensitic transition in Co2VGa1−xSbx (x = 0, 0.25 and 0.5) Heusler alloys: First-principles calculations combined with structural experiments
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.04.026
Electrolytic molecule in-pore structure and capacitance of supercapacitors with nanoporous carbon electrodes: A coarse-grained molecular dynamics study
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.05.010
Object kinetic Monte Carlo methods applied to modeling radiation effects in materials
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.05.024
Topological analysis of CeMIn5 (M = Co, Rh) electron charge densities
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.03.041
DFT study of electronic structure properties of SrAFe4As4 (A = Rb and Cs) superconductors
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.09.052
Temperature effects on the structural phase transitions of gallium phosphide
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.02.010
Magnetism in Cu2Si zigzag nanoribbon
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.01.038
Effect of crystallographic texture and microstructure on pitting corrosion behavior of low carbon steels: A Monte Carlo model
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.02.016
Atomistic modelling of the hypervelocity dynamics of shock-compressed graphite and impacted graphene armours
来源期刊：Computational Materials ScienceDOI：10.1016/j.commatsci.2019.109152
Effects of temperature on surface-controlled dislocation multiplication in body-centered-cubic metal nanowires
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.05.063
A first-principles study of βF′ phase in magnesium-rare earth binary systems
来源期刊：Computational Materials ScienceDOI：10.1016/j.commatsci.2019.109126
Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
来源期刊：Computational Materials ScienceDOI：10.1016/j.commatsci.2019.03.051
Hydrogen-induced cracking of an aluminum single crystal: An atomistic simulation
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.109084
The variable node multiscale approach: Coupling the atomistic and continuum scales
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.01.003
Molecular dynamics simulation of plastic deformation and interfacial delamination of NiTi/Ag bilayer by cyclic-nanoindentation: Effects of crystallographic orientation of substrate
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.05.032
Characterization and quantification of numerical errors in threshold displacement energy calculated by molecular dynamics in bcc-Fe
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.109189
Structure, energy and electronic properties of Ag/Cu/M (M = Ni, Pd) interfaces: A first principles study
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.109133
A new method for an old topic: Efficient and reliable estimation of material bulk modulus
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.04.022
Electronic transport properties of partially hydrogenated and fluorinated borophene, a DFT study
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.05.052
Materials data specification: Methods and use cases
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.109086
Mechanical behaviour of rapidly solidified aluminium with multiple twinned nanograins: A molecular dynamics simulation study
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.09.036
Introducing a method of constructing realistic closed cell nano-porous iron crystals and MD simulations to investigate the influence of the system size on the stability and the mechanical properties
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2019.04.035
Theoretical study of the electronic structure of Zr(OH)4 and the effects of impurities and defects
来源期刊：Computational Materials ScienceDOI：10.1016/J.COMMATSCI.2018.10.034
