Effect of defects, dislocations, and grain boundaries on phase transitions by means of molecular simulation methods
通过分子模拟方法研究缺陷、位错和晶界对相变的影响
基本信息
- 批准号:12640465
- 负责人:
- 金额:$ 2.56万
- 依托单位:
- 依托单位国家:日本
- 项目类别:Grant-in-Aid for Scientific Research (C)
- 财政年份:2000
- 资助国家:日本
- 起止时间:2000 至 2001
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
[1] The molecular simulation codes, MXDORTO, MXDTRICL, and MCORTO, were enhanced. The revision were made mainly 1) formalism of (NPT) ensemble algolithm, and 2) the application to structural phase transitions, using the equation of motion of elastic body. The new model of interatomic potential also developed and adopted.[2] The interatomic potential model for H2O, CaO, and CaTiOS in 2000, and for NH3, GaN and other complex systems in 2001 were developed and refined.[3] The intial structure generator for point defects, dislocations, and interface between crystalline grains are developed for molecular simulations. The generated structures are used for estimating relative stability between structures, structural transformations, energy of defects and dislocations, and so on.[4] The distributed parallel computing system was constructed for large scale molecular simulations. The system includes 4 dual-CPU computers (8 cpu's) and the efficient computer codes were developed for molecular simulations and the analyzes ;[5] The/initial structures with various directions of dislocations of GaN (wurtzite structure, hexagonal) were prepared, and the relative stability and structural and energitic dynamics were investigated.
[1] 分子模拟代码 MXDORTO、MXDTRICL 和 MCORTO 得到增强。修订主要包括 1)(NPT)系综算法的形式主义,以及 2)使用弹性体运动方程在结构相变中的应用。新的原子间势模型也得到发展和采用。 [2] 2000年开发并完善了H2O、CaO、CaTiOS的原子间势模型,2001年开发并完善了NH3、GaN等复杂体系的原子间势模型。 [3]点缺陷、位错和晶粒之间界面的初始结构生成器是为分子模拟而开发的。生成的结构用于估计结构之间的相对稳定性、结构转变、缺陷和位错的能量等。 [4]分布式并行计算系统是为大规模分子模拟而构建的。该系统包括4台双CPU计算机(8个cpu),并开发了用于分子模拟和分析的高效计算机代码;[5]制备了具有不同位错方向的GaN(纤锌矿结构,六方)的/初始结构,并研究了其相对稳定性以及结构和能量动力学。
项目成果
期刊论文数量(24)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Hidenosuke Itoh, John S.Tse, Katsuyuki Kawamura: "The structure and dynamics of doubly occupied Ar hydrate"Journal of Chemical Physics. Vol.1(115) No.20. 9414-9420 (2002)
Hidenosuke Itoh、John S.Tse、Katsuyuki Kawamura:“双占据 Ar 水合物的结构和动力学”化学物理杂志。
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- 影响因子:0
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Taku TSUCHIYA and Katsuyuki Kawamura: "Systematics of elasticity : Ab initio study in B1-type alkaliine earth oxides"J. Chemical Physics. 114(22). 10086-10093 (2001)
Taku TSUCHIYA 和 Katsuyuki Kawamura:“弹性系统学:B1 型碱土氧化物的从头算研究”J。
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Y.Ichikawa, K.Kawamura, M.Nakano, K.Kitayama, T.Seiki, N.Theramast: "Seepage and consolidation of bentonite saturated with pure-or salt-water by the method of unified molecular dynamics and homogenization analysis Engineering"Geology. 60. 127-138 (2001)
Y.Ichikawa、K.Kawamura、M.Nakano、K.Kitayama、T.Seiki、N.Theramast:“采用统一分子动力学和均质化分析工程方法研究纯水或盐水饱和膨润土的渗流和固结”
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- 影响因子:0
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ICHIIKAWA, Y., KAWAMURA, K., UESUGI, SEO, Yong-Seok, FUJII, N.: "Micro-and macrobehavior of granitic rock : Observations and viscoelastic homogenization analysis"Computer methods in applied mechanics and engineerling. 191. 47-72 (2001)
ICHIIKAWA, Y., KAWAMURA, K., UESUGI, SEO, Yong-Seok, FUJII, N.:“花岗岩岩石的微观和宏观行为:观察和粘弹性均匀化分析”应用力学和工程中的计算机方法。
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- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
Hidenosuke Itoh, John S. Tse, Katsuyuki Kawamura: "The structure and dynamics of doubly occupied Ar hydrate"Journal of Chemical Physics. Vol.1(115)No.20. 9414-9420 (2002)
Hidenosuke Itoh、John S. Tse、Katsuyuki Kawamura:“双占据 Ar 水合物的结构和动力学”化学物理杂志。
- DOI:
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- 影响因子:0
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KAWAMURA Katsuyuki其他文献
KAWAMURA Katsuyuki的其他文献
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{{ truncateString('KAWAMURA Katsuyuki', 18)}}的其他基金
Structure and hydration of mineral crystal surfaces
矿物晶体表面的结构和水化
- 批准号:
21540493 - 财政年份:2009
- 资助金额:
$ 2.56万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Texture and structure of hydrated and solvated clay minerals
水合和溶剂化粘土矿物的质地和结构
- 批准号:
19540501 - 财政年份:2007
- 资助金额:
$ 2.56万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Interaction between organic molecules and clay mineral surfaces
有机分子与粘土矿物表面之间的相互作用
- 批准号:
17340161 - 财政年份:2005
- 资助金额:
$ 2.56万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Equilibrium and Reaction of Mineral-water interaction in upper crust
上地壳矿水相互作用的平衡与反应
- 批准号:
14204051 - 财政年份:2002
- 资助金额:
$ 2.56万 - 项目类别:
Grant-in-Aid for Scientific Research (A)
Interaction of Plate, Mantle, core and the magmatism in the earth's history
地球历史上板块、地幔、地核与岩浆作用的相互作用
- 批准号:
12126202 - 财政年份:2000
- 资助金额:
$ 2.56万 - 项目类别:
Grant-in-Aid for Scientific Research on Priority Areas
Development of 850MPa internally heated gas medium high pressure apparatus with quenching capability
具有淬火能力的850MPa内热式气体介质高压装置的研制
- 批准号:
11354007 - 财政年份:1999
- 资助金额:
$ 2.56万 - 项目类别:
Grant-in-Aid for Scientific Research (A)
Structure and physical properties of magma
岩浆的结构和物理性质
- 批准号:
05231101 - 财政年份:1993
- 资助金额:
$ 2.56万 - 项目类别:
Grant-in-Aid for Scientific Research on Priority Areas
Investigation of the relation between basicity and enthalpy of mixing of multi-component silicate melts
多元硅酸盐熔体的碱度与混合热函关系的研究
- 批准号:
63470042 - 财政年份:1988
- 资助金额:
$ 2.56万 - 项目类别:
Grant-in-Aid for General Scientific Research (B)
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