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Initial Value Conditions of Solutions of Riemann Problem for Elastic Perfectly Plastic Solid
ZENG Zhiqiang, LIU Tiegang, GAO Si
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2020, 37 (5): 514-528.   DOI: 10.19596/j.cnki.1001-246x.8142
Abstract339)   HTML0)    PDF (5256KB)(1064)      
For a given solution of Riemann problem for elastic perfectly plastic solid Euler equations ignoring vacuum, we give condition that the initial physical quantity should be satisfied and prove completeness of the initial condition corresponding to a particular solution. That is, for any given initial physical quantity, it corresponds to only one solution of Riemann problem. Therefore, the solution of Riemann problem can be judged directly and accurately according to the initial condition in the design of exact or approximate Riemann solvers.
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Cluster Dynamics Modeling with Spatial Correlations in Cascades
TANG Panfei, ZHENG Qirong, LI Jingwen, WEI Liuming, ZHANG Chuanguo, LI Yonggang, ZENG Zhi
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2019, 36 (5): 586-594.   DOI: 10.19596/j.cnki.1001-246x.7904
Abstract417)   HTML0)    PDF (3801KB)(1505)      
Cluster dynamics (CD) is a fast method for simulating long-term defect evolution in materials under irradiation. However, CD models based on mean-field rate theory do not account for spatial correlations between defects/clusters in cascades. Object kinetic Monte Carlo (OKMC) models take intrinsically account of defect spatial correlations, but they are limited by time scale and irradiation dose. A CD model with spatial correlation effect, termed as CD-SC, is developed based on a simple constant-time annealing method to determine CD source term by coupling Monte Carlo (IM3D) and OKMC (MMonCa) models. It shows that, results by CD-SC match those by full OKMC well. It is helpful for accuracy improvement of sequential multi-scale models of long-term radiation damage under typical irradiation conditions.
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An Integrated High-throughput Computational Material Platform
YANG Xiaoyu, WANG Juan, REN Jie, SONG Jianlong, WANG Zongguo, ZENG Zhi, ZHANG Xiaoli, HUANG Sunchao, ZHANG Ping, LIN Haiqing
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2017, 34 (6): 697-704.  
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The core philosophy of Material Genome Initiative is transition of way of new material design from traditional "try-and-error" approach to in-silico material design approach where intensive computing and material informatics are employed. It aims to effectively speed up discovery, development, production and deployment of new material two times faster as it is now. It means a culture shift of new material discovery:simulation and prediction first, followed by experiment. An integrated computational material platform that can facilitate high-throughput quantum mechanical simulations and manage simulation lifecycle data is therefore vital. This paper depicts a high throughput computational material platform and software framework, namely, MatCloud, which effectively integrates individual quantum mechanical simulation tasks, data extraction and data storage into an automatic flow in an end-to-end manner without direct human control. Especially, core data curation activities are also integrated into this flow rather than happening at post-simulation stage separately. MatCloud is demonstrated in an example of disorder binary alloy design to be valid and effective.
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