基于材料数值计算大数据的材料辐照机理发现

doi:10.11959/j.issn.2096-0271.2021056

Abstract

Abstract:

The numerical simulation of material irradiation effect is an important means to understand the performance of nuclear materials.The large-scale and high fidelity material numerical simulation based on supercomputer will produce a large amount of numerical calculation data.Understanding the evolution law of the irradiation damage mechanism and performance through mining and analysis based on high-efficiency storage is of great significance for the design and development of nuclear materials and nuclear safety according to the characteristics of numerical calculation big data.The concept of big data of material simulation (MSBD) was proposed, and then the characteristics and significance of MSBD were specifically introduced, and the related work was reviewed.Based on the practical examples of MISA-MD and MISA-SCD on domestic supercomputers, a distributed numerical data storage arihitecture (NDSA) multi-scale correlation and coupling was proposed.Frenkel defect pairs were accurately calculated with XGBoost algorithm based on MSBD of MD, and the cascade collision clusters were artificially divided with Union-Find algorithm.The data of KMC numerical calculation were mined based on density clustering method, and the cluster recognition and classification were realized.The ring like clusters were found from MSBD of KMC based on density clustering algorithm, which was verified with the literature.A DNN-based potential model - AIPM was proposed with MSBD of first principles-based potential data.The further application of MSBD was discussed and prospected in physical modeling and knowledge discovery.

Key words: big data of material simulation, material irradiation effect, multi-scale simulation, high performance computing, data mining, machine learning

CLC Number:

TP391.4

Shuai REN, Dandan CHEN, Genshen CHU, He BAI, Huizhao LI, Yuanjie HE, Changjun HU. Discovery of irradiation mechanism based on big data of material simulation[J]. Big Data Research, 2021, 7(6): 3-18.

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References 18

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模拟软件	模拟内容	空间尺度	时间尺度	数值计算数据量	数据信息
MISA-MD	Fe-Cu体系原子级联碰撞过程	原子尺度	20~100ps 本算例为26 ps（约40 000个时间步）	1.5 GB（box尺寸为80c₀×80c₀× 80c₀）	原子类型及其坐标信息
MISA-SCD	Fe-Cu体系团簇长大、溶质析出、溶质-缺陷相互作用	微观尺度	秒~月本算例为10⁵s（约5亿个时间步）	约100 GB（box尺寸为3 μm³）	缺陷类型及其数量

名称	示例	类型	注释
_id	ObjectId(0x1002de124)	ID	结果ID，自动生成
simulation_id	ObjectId(0x1002de123)	ID	MD模拟ID
output_file	[{“file_name”: “last_step_file.xyz”,	array of object	MD模拟结果文件属性
	“path”: “./md_path”, size: 10000, time: 0.10},
	{“file_name”: “origin_file.xyz”,
	“content”: “example output”}]

名称	示例	类型	注释
simulation_id	ObjectId(0x1002de123)	ID	MD模拟ID
name	“md_ws”	string	分析名称
algorithm	“md_ws”	string	分析算法
files	[ObjectId(0x1002de123)]	array of ID	分析的结果文件
results	[file_id: 0x1002de123, defect_num: 16, defects:[82.121315, 116.852413, 162.172734,1],[103.104382, 116.541125, 168.126176, 1]]	array of object	缺陷坐标defects是二维数组，第一维表示一个缺陷，第二维有4个，前3个为x、y、z，最后一个为原子的类型，1表示间隙，0表示空位；defect_num表示Frenkel缺陷对数量

能量	x	y	z	随机数	时间步数/个	缺陷对预测值	缺陷对实际值
10	1	2	2	1 012 316	10 000	13	13
10	1	3	5	1 013 617	10 000	19	21
10	2	3	5	1 023 618	10 000	19	20
50	1	2	2	5 012 340	100 000	109	115
50	1	3	5	5 013 633	100 000	101	121
50	2	3	5	5 023 636	100 000	89	84

模型	原子体系	总势能/J	计算时间/min
EAM	Fe-Cu	1.449 0	20.332
AIPM	Fe-Cu	1.459 2	18.769

Discovery of irradiation mechanism based on big data of material simulation

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