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金属材料的合金相、相变及合金设计
  • 项目名称：金属材料的合金相、相变及合金设计
  • 项目类别：国家杰出青年科学基金
  • 批准号：50425103
  • 申请代码：E0106
  • 项目来源：国家自然科学基金
  • 研究期限：2005-01-01-2008-12-31
  • 项目负责人：杜勇
  • 负责人职称：教授
  • 依托单位：中南大学
  • 批准年度：2004
中文摘要：

研究室围绕Al基和Ni基体系相图热力学和相变模拟，第一性原理和热力学计算，涂层微结构和性能关联性，以及Al基非晶制备和表征开展了系统研究。本工作在国际知名刊物发表论文93篇(SCI论文69篇，标注资助号49篇)。主要研究成果有(1)综合考虑有序/无序相变理论及晶体结构信息，首次用一个热力学模型描述多元系同一相的有序和无序状态。此模型完善了多元系有序和无序相的热力学描述，突破前人用两个模型分别描述有序、无序状态的局限性。(2) 通过宏观方法（相图计算）、经验方法（Miedema模型）、微观方法(第一性原理计算)和高温量热实验的耦合建立了获得三元化合物高温热力学性质的集成方法。(3) 提出耦合实验、相图计算及第一性原理计算构筑含亚稳相的多元相图的新思路。(4)提出了通过实验、分子动力学计算及扩散动力学模拟的系统集成来获得多元相的扩散系数矩阵的新方法。研究成果发表在Acta Mater等国际刊物上。(5) 应用亚稳相图，科学设计了用磁控溅射法沉积Ti-Al-N、Cr-Al-N基多层涂层时的沉积温度和靶材成分，提出了多步热处理方法。建立了相图热力学-显微组织-性能关系的基本框架。

中文主题词： Al基体系；相图热力学；相变模拟；第一性原理计算
结论摘要：

英文主题词Al-based systems; thermodynamics of phase diagrams; simulation of phase transition; first-principle calculation

成果综合统计
成果类型
数量
  • 期刊论文
  • 会议论文
  • 专利
  • 获奖
  • 著作
  • 98
  • 23
  • 2
  • 0
  • 0
期刊论文
Phase equilibria of the Co-Ni-Ta system at 1100 degrees C
Experimental investigation and thermodynamic description of the Co-Si system
计算金属-Si-C体系相稳定图的新方法
Disordered nanocrystalline Al65Fe25Ni10 alloy powder prepared by mechanical alloying
Phase diagram of the Co-Cu-Ti system at 850 degrees C
Experimental investigation of the Al-Y phase diagram
Crystallization of Al2FeZr6 amorphous alloy prepared by mechanical alloying
The crystal structure of a new triclinic ternary phase: tau(3)-Cr-4(Al,Si)(11)
Thermodynamic description of the Ni-Si-Ti ternary system
Experimental study of the Be-Si phase diagram
Calculation and application of liquidus projection
The Cu-Ga-Pd System
The Cu-Pd-Pt System
The Ce-Ru-Si System
The Ce-Ge-Ru System
Enthalpies of formation for the Al-Cu-Ni-Zr quaternary alloys calculated via a combined approach of
Formation enthalpies of Fe-Al-RE ternary alloys calculated with a geometric model and Miedema's theo
Microstructure and mechanical properties of magnetron sputtered (Ti, Al) N coatings with fcc structu
Nano-amorphous (FeAl)(1-x)Zr-x alloys prepared by mechanical alloying
Refinement of the thermodynamic modeling of the Nb-Ni system
A thermodynamic reassessment of the Al-Y system
A predictive equation for solute diffusivity in liquid metals
Determination of phase diagrams using the diffusion couple technique
Ti-Al-V三元系相图1100℃等温截面的测定
The isothermal section of the Gd–Ti–Si ternary system at 773?K
Experimental investigation and thermodynamic modeling of the Al–Cu–Si system
On the melting of Cr5Si3 and update of the thermodynamic description of Cr–Si
The phase equilibria in the Nd–Ti–Si ternary system at 773?K
Microstructural evolution of Al-Ni-Y powders an with different sizes
The N-Ni-Ti System
Experimental identification of the degenerated equilibrium in extreme Al end of the Al-Cr system
Thermodynamic description of the Al-Fe-Mg-Mn-Si system and investigation of microstructure and micro
Isothermal section at 1000 degrees C of the Nb-Ti-Si system
Experimental investigation of the Nb-Ni phase diagram
A thermodynamic modeling of the Cr-Nb-Ni system
Phase equilibria of the Cu-Nb-Ti system at 850 degrees C
Phase equilibria of the Fe-Nb-Ti system at 900 degrees C
Experimental investigation and thermodynamic calculation in the Al-Be-Si ternary system
Isothermal section at 950?°C of the Co–Nb–Ti system
铝基准晶的研究进展
The C-Si-Ti System
The N-Ti-V System
First-principles calculations of elastic constants of DO3-Mg3RE (RE = Sc, Y, La, Ce, Lu)
1st Sino-German Symposium on Computational Thermodynamics and Kinetics and their Applications to Sol
On the reaction scheme and liquidus surface in the ternary system Al-Si-Ti
A thermodynamic description of the Al-Fe-Si system over the whole composition and temperature ranges
Microstructure and mechanical properties of gradient Ti(C, N) and TiN/Ti(C, N) multilayer PVD coatin
Thermodynamic modeling of the V-Si system supported by key experiments
Elastic constants of B2-MgRE (RE = Sc, Y, La-Lu) calculated with first-principles
First-principles calculations of the thermodynamic and elastic properties of the Ll(2)-based Al3RE (
Thermodynamic modeling of the gadolinium-germanium system
Solvothermal synthesis of nano-sized skutterudite Co4-xFexSb12 powders
Electronic calculation of Mn3AlN with anti-perovskite structure
The influence of age-hardening on turning and milling performance of Ti-Al-N coated inserts
The compositional range of amorphous phase formation and thermal stability of Al90-xFe5Ni5Cex
Phase equilibria of the Co-Mo-Ti system at 950 degrees C
Phase equilibria of the Al-Fe-Ni system at 850 degrees C and 627 degrees C
Thermodynamic investigation of the KBr-TbBr3 system
Experimental study and thermodynamic modelling of the ZrO2-LaO1.5 system
Thermodynamic investigation of the Ag-Bi-Sn ternary system
First principle study of AlX (X=3d,4d,5d elements and Lu) dimer
The phase equilibria of the Al–Ce–Ni system at 500?°C
Mechanical properties and microstructural evolution of TiN coatings alloyed with Al and Si
Recent progress in criterions for glass forming ability
Study on the nonexistence of immiscibility gap in the Ce-Mn system
Thermodynamic modeling of the Fe-Mg-Si
Thermodynamic description of the Al-Fe-Ni system over the whole composition and temperature ranges:
A comparative research on physical and mechanical properties of (Ti, Al)N and (Cr, Al)N PVD coatings
On the constitution of the ternary system Al-Ni-Ti
Thermodynamic assessment of the Ce-Mn system
Reassessment of the Al-Mn system and a thermodynamic description of the Al-Mg-Mn system
The isothermal section of the Al-Cr-Si system at 800 degrees C and the crystal structure of tau(2) (
Isothermal section at 927 degrees C of Cr-Ni-Ti system
Phase equilibria of the Ni-Ti-Ta system at 927 degrees C
(FeAl3)(1-x)Zr-x amorphous alloys prepared by mechanical alloying
Mechanical properties of (Ti, Al)N monolayer and TiN/(Ti, Al)N multilayer coatings
An investigation on the thermodynamic stability of V6Si5
计算金属-Si—C体系相稳定图的新方法
Isothermal section at 927℃ of Cr-Ni-Ti system
Phase equilibria of the Ni–Ti–Ta system at 927?°C
会议论文
Thermodynamic description of the Cr-Ni-Ti system over the whole composition and temperature ranges
材料热力学与材料设计
材料热力学与材料设计
高Al含量(Ti，Al)N涂层的微观组织与性能研究
Al-Li系统性质的第一原理计算(英文)
Al-Fe-Si三元系的完整热力学描述(英文)
A novel approach for acquiring thermodynamic and kinetic databases of Al alloys and investigation of
A Novel Approach for Acquiring Thermodynamic Database of Al Alloys and Investigation of Microstructu
Atomic mobilities, diffusivities and simulation of diffusion growth in the Co–Si system
Investigation of the Al-Cu-Fe system: Experiment and Thermodynamic modeling
Microstructure and mechanical properties of (Ti, Al)N based coatings
Al-Ce-Mn-Ni四元系实验研究和热力学建模
Thermodynamic and kinetic databases of Al alloys and their applications to solidification
Ti-Al-N 基涂层的时效硬化及应用
Advanced materials design based on the thermodynamic and kinetic databases
Cu-Fe-Si三元系的实验研究及热力学建模
多组元梯度硬质合金体系热力学数据库的建立及其材料制备过程设计
Thermodynamic database of Al alloys and investigation of microstructure and microsegregation during
500℃时Al在CeNi<,5>相中溶解度的实验测定
用第一性原理计算、相图计算及实验研究V<,6>Si<,5>相的热力学稳定性
Thermodynamic Database of Al Alloys and Investigation of Microstructure and Micro-segregation during
相图及热力学性质的第一性原理计算
Thermodynamic Database of multi component Al alloys
专利
一种切削不锈钢用的 PVD 纳米多层涂层
Ti-Al-N 涂层的时效硬化处理方法
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