三元金属系统中的合金相、相变及相关性能的计算与模拟研究

51131003
2011
E0101.金属材料设计、计算与表征
柳百新
重点项目
教授
清华大学
270万元
离子束混合;合金相;三元金属系统;计算与模拟;相变
2012-01-01到2016-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Atomistic modeling to optimize composition and characterize structure of Ni-Zr-Mo metallic glasses 期刊论文 Li, S. N.|Li, Y.|Li, J. H.|Liu, B. X.|
2 Glass forming abilities of the Fe-Ta-(Zr, Ti) alloys studied by thermodynamic calculation and ion beam mixing 期刊论文 Li, N.|Li, J. H.|Liu, B. X.|
3 Self-healing properties of nanocrystalline materials: a first-principles analysis of the role of grain boundaries 期刊论文 Liu, Jian-Bo|Li, Shun-Ning|Liu, Bai-Xin|Jiang, Yong|
4 Migrations of Pentagon-Heptagon Defects in Hexagonal Boron Nitride Monolayer: The First-Principles Study 期刊论文 Wang, J.|Li, S. N.|Liu, J. B.|
5 Prediction of glass-forming ability and characterization of atomic structure of the Co-Ni-Zr metallic glasses by a proposed long range empirical potential 期刊论文 Dai Ye|Li Jiahao|Liu Baixin|
6 Atomic modeling to design favored compositions for the ternary Ni-Nb-Zr metallic glass formation 期刊论文 Luo, S. Y.|Li, J. H.|Liu, J. B.|Liu, B. X.|
7 Synthesis of amorphous alloys and amorphous-crystalline composites in ternary Ni-Nb-Zr system by ion beam mixing 期刊论文 Liang, S. H.|Li, N.|Li, J. H.|Liu, B. X.|
8 Homogeneous shear-driven reversible alpha-to-alpha '' phase transformation and superelasticity of titanium investigated by molecular dynamics simulations 期刊论文 Li, Yang|Li, JiaHao|Liu, BaiXin|
9 Metastable phase formation and transformation studied by ion mixing and computation for the Cu-Zr-Ni system 期刊论文 Q. Wang Y.Y. Cui N. Ding J.H. Li and B.X. Liu|
10 Effects of Mo addition on the metallic glass formation of (ZrNi)(100-x)Mo-x alloys 期刊论文 Yang, M. H.|Li, N.|Li, J. H.|Liu, B. X.|
11 Interatomic potential to predict the glass-forming ability of Ni-Nb-Mo ternary alloys 期刊论文 Luo, S. Y.|Li, J. H.|Liu, J. B.|Liu, B. X.|
12 First Principles Study of Structural Stability and Magnetic Property of Non-equilibrium Co–Mo Alloys 期刊论文 Shunning Li|Baixin Liu|Jianbo Liu|
13 Ion beam mixing study of the favored glass-forming region of the ternary Fe-Zr-Nb system 期刊论文 Ding, Ning|Liang, Su-Hui|Li, Jia-Hao|Liu, Bai-Xin|
14 Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation 期刊论文 Bai, Xue|Li, Jia-hao|Dai, Ye|Liu, Bai-xin|
15 Formation of Al-Ca-Cu metallic glasses investigated by atomistic approach 期刊论文 Zhao, S.|Li, J. H.|Wang, Q.|Liu, B. X.|
16 Formation and structure of Cu-Zr-Al ternary metallic glasses investigated by ion beam mixing and calculation 期刊论文 Cui, Y. Y.|Dai, Y.|Ding, N.|Liu, B. X.|
17 Irradiation induced non-equilibrium phase formation and structural transformation in the Fe-Ti-Nb multilayered films 期刊论文 Li, N.|Li, J. H.|Liu, B. X.|
18 Atomistic Design of Favored Compositions for Synthesizing the Al-Ni-Y Metallic Glasses 期刊论文 Wang, Q.|Li, J. H.|Liu, J. B.|Liu, B. X.|
19 Metallic glass formation in Cu-Ni-Ti (Zr, Hf) systems studied by thermodynamic calculations 期刊论文 Wang, Y. Y.|Wang, Q.|Li, J. H.|Liu, B. X.|
20 Composition reign favored for the formation of Cu-Zr-Al amorphous phases investigated by ion beam mixing 期刊论文 Bai, X.|Li, J. H.|Cui, Y. Y.|Liu, B. X.|
21 Atomistic study of chemical effect on local structure in Mg-based metallic glasses 期刊论文 Wang, Q.|Li, J. H.|Liu, J. B.|Liu, B. X.|
22 A long-range U-Nb potential for the calculation of some chemical and physical properties of the U-Nb system 期刊论文 Ren, Q. B.|Lu, L.|Li, J. H.|Liu, B. X.|
23 Atomic approach to the optimized compositions of Ni-Nb-Ti glassy alloys with large glass-forming ability 期刊论文 Li, Yang|Li, JiaHao|Liu, JianBo|Liu, BaiXin|
24 Computation assisted design of favored composition for ternary Mg-Cu-Y metallic glass formation 期刊论文 Wang, Q.|Li, J. H.|Liu, B. X.|
25 Thermodynamic predicting and atomistic modeling the favored compositions for Mg-Ni-Y metallic glasses 期刊论文 Wang, Q.|Li, J. H.|Liu, B. X.|
26 Formation and Structure of Pd-Zr Metallic Glasses Studied by Molecular Dynamics Simulations 期刊论文 Li, Jiahao|Cui, Yuanyuan|Dai, Ye|Liu, Baixin|
27 Monte Carlo simulations to study the forming ability and atomic configuration of the Cu-Al amorphous alloys 期刊论文 Li, J. H.|Cui, Y. Y.|Dai, Y.|Liu, B. X.|
28 Structural skeleton of preferentially interpenetrated clusters and correlation with shear localization in Mg-Cu-Ni ternary metallic glasses 期刊论文 Wang, Q.|Li, J. H.|Liu, J. B.|Liu, B. X.|
29 Interatomic potential to predict favored composition for Hf-Cu-Ni metallic glasses formation 期刊论文 Luo, S. Y.|Wang, Q.|Li, J. H.|Liu, B. X.|
30 Atomistic approach to design favored compositions for the ternary Al-Mg-Ca metallic glass formation 期刊论文 Li, J. H.|Liu, J. B.|Li, S. N.|Liu, B. X.|
31 Composition-Dependent Structural and Electronic Properties of Mg95-xZnxCa5 Metallic Glasses: An Ab Initio Molecular Dynamics Study 期刊论文 Liu, J. B.|Li, J. H.|Wang, J.|Liu, B. X.|
32 Different atomic structures observed from ternary Ni-Nb-Ta metallic glasses obtained by ion beam mixing 期刊论文 Wang YuanYu|Liu JianBo|Dai Ye|Liu BaiXin|
33 Favored Composition Design and Atomic Structure Characterization for Ternary Al-Cu-Y Metallic Glasses via Proposed Interatomic Potential 期刊论文 Wang, Q.|Li, J. H.|Liu, J. B.|Liu, B. X.|
34 Effect of Cu content on the glass forming ability of Cu-Zr-Ti system studied by ion beam mixing 期刊论文 Wang YuanYu|Wang Qi|Liu BaiXin|
35 Atomistic modeling of solid-state amorphization and atomic structure of the Cu-Hf system 期刊论文 Yang, X. H.|Li, J. H.|Dai, Y.|Liu, B. X.|
36 Glass-Forming Region of Ni-Nb-Ag System and the Corresponding Atomic Configuration Studied by Monte Carlo Simulation 期刊论文 Luo, Shiyao|Li, Jiahao|Liu, Baixin|
37 Effect of Y on the glass forming ability of the Fe-Nb system studied by ion beam mixing 期刊论文 Li, N.|Li, J. H.|Wang, Y. Y.|Liu, B. X.|
38 Phase stability and mechanical properties of sigma phase in Co-Mo system by first principles calculations 期刊论文 Li, S. N.|Liu, J. B.|Liu, B. X.|
39 Two-step crystal growth mechanism during crystallization of an undercooled Ni50Al50 alloy 期刊论文 Li, Yang|Li, Shunning|Wang, Qi|Liu, Baixin|
40 The atomistic mechanism of hcp-to-bcc martensitic transformation in the Ti-Nb system revealed by molecular dynamics simulations 期刊论文 Li, Yang|Li, JiaHao|Liu, BaiXin|
41 Predicting Composition Dependence of Glass Forming Ability in Ternary Al-Cu-Y System by Thermodynamic Calculation 期刊论文 Q. Wang J.H. Li J.B. Liu and B. X. Liu|
42 An intermediate fcc Zr state observed in the Cu-Zr-Ni system upon ion beam mixing 期刊论文 Ding, N.|Cui, Y. Y.|Dai, Y.|Liu, B. X.|
43 Prediction of Glass-Forming Ability and Atomic-Level Structure of the Al-Zr-Pd Metallic Glasses by Molecular Dynamics Simulations 期刊论文 Li, Jiahao|Li, Nan|Luo, Shiyao|Liu, Baixin|
44 Proposed correlation of glass formation ability with critical dosage for the amorphous alloys formed by ion beam mixing 期刊论文 Yang, M. H.|Li, J. H.|Liu, B. X.|
45 Calculation of driving force and local order to predict the favored and optimized compositions for Mg-Cu-Ni metallic glass formation 期刊论文 Li, J. H.|Cui, Y. Y.|Liu, J. B.|Liu, B. X.|
46 Glass-formation and atomic structures of Cu-x(Zr0.22Hf0.78)(1-x) and (Cu0.61Hf0.39)(1-x)Zr-x alloys investigated by Monte Carlo simulation 期刊论文 Luo, S. Y.|Li, J. H.|Cui, Y. Y.|Liu, B. X.|
47 Interatomic potential to predict the favored and optimized compositions for ternary Cu-Zr-Hf metallic glasses 期刊论文 Cui, Y. Y.|Dai, Y.|Li, J. H.|Liu, B. X.|
48 Long-range n-body potential and applied to atomistic modeling the formation of ternary metallic glasses 期刊论文 J.H. Li Y. Dai X.D. Dai|
49 Metallic glass formation in the ternary Ni-Nb-Mo system by ion beam mixing 期刊论文 Wang TongLe|Ding Ning|Liu JianBo|Liu BaiXin|
50 First principles study of nanostructured TiS2 electrodes for Na and Mg ion storage 期刊论文 Li, S. N.|Liu, J. B.|Liu, B. X.|
51 Microchemical inhomogeneity to characterize atomic configurations in the heating and quenching of a CuHf2 alloy 期刊论文 Cui, Y. Y.|Li, J. H.|Dai, Y.|Liu, B. X.|
52 Simplified thermodynamic method to predict the glass formation of the ternary transition metal systems 期刊论文 Li, Nan|Li, JiaHao|Liu, BaiXin|
53 Amorphous phase formation in the Ni-Ti-Ta system studied by thermodynamic calculation and ion beam mixing 期刊论文 Wang, Y. Y.|Li, J. H.|Wang, T. L.|Liu, B. X.|
54 Proposed correlation of structure network inherited from producing techniques and deformation behavior for Ni-Ti-Mo metallic glasses via atomistic simulations 期刊论文 Yang, M. H.|Li, J. H.|Liu, B. X.|
55 Structural and elastic properties of Pd-Zr compounds studied by ab initio calculation 期刊论文 Bai, X.|Li, J. H.|Dai, Y.|Liu, B. X.|
56 The atomic-scale nucleation mechanism of NiTi metallic glasses upon isothermal annealing studied via molecular dynamics simulations 期刊论文 Li, Yang|Li, JiaHao|Liu, BaiXin|
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