Zobrazeno 1 - 10
of 575
pro vyhledávání: '"01"'
Publikováno v:
Computational Materials Science. 201:110877
We explore the use of characteristic temperatures derived from molecular dynamics to predict aspects of metallic Glass Forming Ability (GFA). Temperatures derived from cooling curves of self-diffusion, viscosity, and energy were used as features for
Publikováno v:
Computational Materials Science. 155:312-319
Molecular dynamics simulation has been performed to investigate the onset and evolution of plasticity in nanosized bcc iron crystallites with different crystallographic orientation under uniaxial tension. Calculations have shown that the onset of pla
Publikováno v:
Computational Materials Science. 155:129-135
In this work we studied the compression behavior of a Cu45Zr45Al10 metallic glass and the relationship between the local atomic environment and shear banding using molecular dynamics. The Cu45Zr45Al10 metallic glass was first produced using the quenc
Publikováno v:
Computational Materials Science. 155:216-223
Chemical decorated heterojunction Pb/Pb-Si nanochain devices and their electron transport properties are systematically investigated. These Pb-Si nanochain heterostructures are found to show semimetal and graphene-like properties on electronic transp
Autor:
Bin Xu, Haiqing Yin, Cong Zhang, Kai-qi Zhang, Tong Zhang, Xue Jiang, Zhenghua Deng, Qingjun Zheng, Xuanhui Qu
Publikováno v:
Computational Materials Science. 155:48-54
The mechanical properties of powder metallurgy (PM) materials are closely related to their density. In this case we demonstrate an approach of utilizing machine-learning algorithms trained on experimental data to predict the sintered density of PM ma
Autor:
Zhanying Zhang, Long Lin, Jisheng Zhang, Weiyang Yu, Jingtao Huang, Hualong Tao, Linghao Zhu, Pengtao Wang
Publikováno v:
Computational Materials Science. 155:169-174
Based on density functional theory (DFT) first-principles method, we have investigated the electronic structures and magnetic properties of (Ni,Al) co-doped 4H-SiC system. Various configurations of Ni sites have been considered to confirm the most st
Publikováno v:
Computational Materials Science. 155:151-158
It has been shown that metallic glasses (MGs) can have enhanced ductility by properly introduced pores. However, the pore effects on the yield strength and the underlying mechanisms have yet to be fully clarified. In this paper, nanoporous MGs with r
Autor:
Tao Jing, Sida Ma, N. Di Pasquale, Hongbiao Dong, Qijie Zhai, Ruslan L. Davidchack, Rui Yan, Weizhao Sun
Publikováno v:
Computational Materials Science. 155:136-143
In this study, the homogeneous (1 0 0), (1 1 0) and (1 1 1) interface between solid Al and liquid Al are examined using a recently developed third generation of charge-optimized many body (COMB3) potential and molecular-dynamics simulation (MD). The
Publikováno v:
Computational Materials Science. 155:378-382
In magnesium alloys, the precipitate orientation was observed to play an important role in the precipitation hardening effects. In this work, molecular dynamics (MD) simulations were employed to study the interaction of {10–12} extension twin bound
Publikováno v:
Computational Materials Science. 155:331-339
Materials for advanced ultra-supercritical (A-USC) power plants with steam temperatures of 700 °C and above are extremely needed in order to achieve high efficiency and low CO2 emissions. Alloy design based on machine learning is of great importance