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中文摘要：
本项目拟在实验和理论计算两方面研究金属合金系中界面稳定性和界面反应,亚稳合金相的形成和相关的性能。一.主要用离子束操纵，离子束辅助沉积，和多层膜固态反应等方法进行系统的实验研究。二.将在三个物理尺度上进行理论计算(1) 改进热力学计算方法；并从宏观尺度上阐明界面稳定性和亚稳合金相的形成规律。(2) 改进二元合金系统中多体势的拟合方法；对具有不同结构组合的系统，用实验和第一性原理计算的物理性能拟合出系统的多体势；应用多体势，通过分子动力学模拟或晶格动力学计算，从原子尺度研究界面稳定性和界面反应、固态相变、和相关的性能等。（3）用第一性原理计算，从固体电子结构的尺度阐明亚稳合金相形成的物理本质；并计算相关的磁学，弹性和力学等性能。本项目的研究将为新材料的研制提供新的思路和技术路线，并将为发展定量的材料科学理论，特别是材料微观结构的形成及物理性能的理论，构建初步的框架和建立有关的理论计算方法。
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期刊论文
FORMATION OF NONEQUILIBRIUM PHASES AND ASSOCIATED STRUCTURAL TRANSITIONS IN THE RH–TA SYSTEM INDUCED
STRUCTURAL STABILITY OF HIGH-PRESSURE PHASE IN THE IMMISCIBLE CU-NB SYSTEM STUDIED BY LATTICE DYNAMI
MAGNETIC PROPERTIES OF SOME METASTABLE CO-RU ALLOYS STUDIED BY ION BEAM MIXING AND AB INITIO CALCULA
FOUR-PARAMETER EQUATION OF STATE AND DETERMINATION OF THE THERMAL AND MECHANICAL PROPERTIES OF METAL
ICOSITETRAHEDRAL AND ICOSAHEDRAL ATOMIC CONFIGURATIONS OBSERVED IN THE NB-AG METALLIC GLASSES SYNTHE
FORMATION AND ATOMIC CONFIGURATION OF BINARY METALLIC GLASSES STUDIED BY ION BEAM MIXING AND MOLECUL
ATOMISTIC MECHANISM OF INTERFACIAL REACTION AND ASYMMETRIC GROWTH KINETICS IN AN IMMISCIBLE CU-RU SY
METASTABLE PHASE FORMATION AND MAGNETIC PROPERTIES OF THE FE-NB SYSTEM STUDIED BY ATOMISTIC MODELING
AB INITIO STUDY ON STRUCTURAL AND MAGNETIC PROPERTIES OF NI-PD AND NI-PT LINEAR AND ZIGZAG NANOWIRES
FORMATION AND STRUCTURAL ANOMALY OF THE METASTABLE PHASES IN AN IMMISCIBLE AG-MO SYSTEM STUDIED BY I
DISTINCT MAGNETIC STATES OF METASTABLE FCC STRUCTURED FE AND FE-CU ALLOYS STUDIED BY AB INITIO CALCU
FIRST-PRINCIPLES CALCULATIONS OF THE STRUCTURAL STABILITY AND MAGNETIC PROPERTY OF THE METASTABLE PH
STRUCTURE STABILITY AND MAGNETIC PROPERTIES OF THE NI-RU SYSTEM STUDIED BY AB INITIO AND MOLECULAR D
FORMATION OF AMORPHOUS PHASES IN AN IMMISCIBLE CU-NB SYSTEM STUDIED BY MOLECULAR DYNAMICS SIMULATION
POSITIVE CORRELATION BETWEEN THE MAGNETIC MOMENT OF FE AND ATOMIC VOLUME IN THE BINARY FE-(CU, AG, A
FRACTAL GROWTH OF NANOCRYSTALS IN ASSOCIATION WITH AMORPHOUS SPINODAL DECOMPOSITION OBSERVED IN AN I
OSCILLATING BEHAVIOR OF HIGH-PRESSURE STABILITY OBSERVED IN THE IMMISCIBLE CO-CU SYSTEM BY FIRST-PRI
AMORPHOUS PHASE FORMATION, SPINODAL DECOMPOSITION, AND FRACTAL GROWTH OF NANOCRYSTALS IN AN IMMISCIB
STRUCTURAL STABILITY AND CHARACTERISTICS OF THE METASTABLE AG-W PHASES STUDIED BY AB INITIO AND MOLE
METASTABLE PHASE FORMATION IN THE IMMISCIBLE CU-CO SYSTEM STUDIED BY THERMODYNAMIC, MOLECULAR DYNAMI
AB INITIO STUDY ON THE STRUCTURAL STABILITY AND MAGNETISM OF METASTABLE A(3)B PHASES IN NI-AU (CU, Z
A BINOMIAL TRUNCATION FUNCTION PROPOSED FOR THE SECOND-MOMENT APPROXIMATION OF TIGHT-BINDING POTENTI
IN SITU FORMATION OF DUAL AMORPHOUS MORPHOLOGY BY ION BEAM MIXING IN PHASES WITH NANOSCALE FRACTAL T
INTERATOMIC POTENTIALS OF THE BINARY TRANSITION METAL SYSTEMS AND SOME APPLICATIONS IN ATERIALS PHYS
STRUCTURAL PHASE TRANSITION IN THE HF-NI SYSTEM STUDIED BY AB INITIO CALCULATION AND ION BEAM MIXING
GLASS FORMING ABILITY IN THE EQUILIBRIUM IMMISCIBLE AG-TA SYSTEM STUDIED BY MOLECULAR DYNAMICS SIMUL
THE METALLIC GLASS-FORMING REGION OF A TERNARY METAL SYSTEM PREDICTED BY INTERATOMIC POTENTIAL THROU
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