A new method for modeling thermo-mechanical behaviors of polycrystalline aggregates

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	A new method for modeling thermo-mechanical behaviors of polycrystalline aggregates
其他题名	A new method for modeling thermo-mechanical behaviors of polycrystalline aggregates
	Tian Xia 1; Cui JunZhi 2; Li BoWen 2
	2012
发表期刊	SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
ISSN	1674-7348
卷号	55 期号:11 页码:2143-2151
摘要	We present in this paper a numerical algorithm that couples the atomistic and continuum models for the thermal-mechanical coupled problem of polycrystalline aggregates. The key point is that the conservation laws should be satisfied for both the atomistic and continuum models at the microscale. Compared with the traditional methods which construct the constitutive equations of the grain interiors and grain boundaries by continuum mechanics, our model calculates the continuum fluxes through molecular dynamics simulations, provided that the atomistic simulations are consistent with the local microstate of the system. For the grain interiors without defects, central schemes are available for solving the conservation laws and the constitutive parameters can be obtained via molecular dynamics simulations. For the grain boundary structures, the front tracking method is employed because the solutions of the conservation equations are discontinuous near the defects. Firstly, appropriate control volumes are chosen at both sides of the interface, then the finite volume method is applied to solve the continuum equations in each control volume. Fluxes near both sides of the interface are calculated via atomistic simulations. Therefore, all thermo-mechanical information can be obtained.
其他摘要	We present in this paper a numerical algorithm that couples the atomistic and continuum models for the thermal-mechanical coupled problem of polycrystalline aggregates.The key point is that the conservation laws should be satisfied for both the atomistic and continuum models at the microscale.Compared with the traditional methods which construct the constitutive equations of the grain interiors and grain boundaries by continuum mechanics,our model calculates the continuum fluxes through molecular dynamics simulations,provided that the atomistic simulations are consistent with the local microstate of the system.For the grain interiors without defects,central schemes are available for solving the conservation laws and the constitutive parameters can be obtained via molecular dynamics simulations.For the grain boundary structures,the front tracking method is employed because the solutions of the conservation equations are discontinuous near the defects.Firstly,appropriate control volumes are chosen at both sides of the interface,then the finite volume method is applied to solve the continuum equations in each control volume.Fluxes near both sides of the interface are calculated via atomistic simulations.Therefore,all thermo-mechanical information can be obtained.
关键词	CONSERVATIVE FRONT TRACKING polycrystalline aggregates molecular dynamics simulation continuum model thermo-mechanical coupled
收录类别	CSCD
语种	英语
资助项目	[National Basic Research Program of China] ; [National Natural Science Foundation of China]
CSCD记录号	CSCD:4717238
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/52966
专题	中国科学院数学与系统科学研究院
作者单位	1.中国科学院南京地理与湖泊研究所 2.中国科学院数学与系统科学研究院
推荐引用方式 GB/T 7714	Tian Xia,Cui JunZhi,Li BoWen. A new method for modeling thermo-mechanical behaviors of polycrystalline aggregates[J]. SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,2012,55(11):2143-2151.
APA	Tian Xia,Cui JunZhi,&Li BoWen.(2012).A new method for modeling thermo-mechanical behaviors of polycrystalline aggregates.SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,55(11),2143-2151.
MLA	Tian Xia,et al."A new method for modeling thermo-mechanical behaviors of polycrystalline aggregates".SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY 55.11(2012):2143-2151.