Effects of hydrogen and impurities on void nucleation in copper: simulation point of view

The mechanisms of hydrogen influence on vacancy cluster formation in copper are studied using numerical simulations. Vacancy agglomeration in clusters larger than divacancies is found to be energetically favourable, but in pure copper the cluster creation is prevented by the lack of binding between single vacancies. Hydrogen dissolved in the lattice readily accumulates in vacancy-type defects, changing their properties. A single vacancy can accommodate up to six hydrogen atoms. Hydrogen stabilizes divacancies and promotes vacancy cluster nucleation. In larger vacancy clusters, accumulated hydrogen prevents cluster collapse into stacking fault tetrahedra. In small voids, hydrogen prefers to remain in atomic form at the void surface, but when voids become sufficiently large, hydrogen molecules in the void interior can also be formed. Some common impurities in copper (O, S, P and Ag) contribute to void formation by capturing vacancies in their vicinity. In contrast, substitutional Ni has little effect on vacancy clustering but tends to capture interstitial hydrogen.     

Microscopic mechanisms of short pulse laser spallation of molecular solids

The mechanisms of photomechanical spallation are investigated in a large-scale MD simulation of laser interaction with a molecular target performed in an irradiation regime of inertial stress confinement. The relaxation of laser-induced thermoelastic stresses is found to be responsible for the nucleation, growth, and coalescence of voids in a broad sub-surface region of the irradiated target. The depth of the region subjected to void evolution is defined by the competition between the evolving tensile stresses and thermal softening of the material due to the laser heating. The initial void volume distribution obtained in the simulation of laser spallation can be well described by a power law. A similar volume distribution is obtained in a series of simulations of uniaxial expansion of the same molecular system performed at a strain rate and temperature realized in the irradiated target. Spatial and time evolution of the laser-induced pressure predicted in the MD simulation of laser spallation is related to the results of an integration of a thermoelastic wave equation. The scope of applicability of the continuum calculations is discussed. PACS 79.20.Ds; 61.80.Az; 02.70.Ns; 83.60.Uv     

Molecular dynamics study of nanoparticle evolution in a background gas under laser ablation conditions

Long-time evolution of nanoparticles produced by short laser interactions is investigated for different materials. To better understand the mechanisms of the nanoparticle formation at a microscopic level, we use molecular dynamics (MD) simulations to analyse the evolution of a cluster in the presence of a background gas with different parameters (density and temperature). In particular, we compare the simulation results obtained for materials with different interaction potentials (Morse, Lennard-Jones, and Embedded Atom Model). Attention is focused on the evaporation and condensation processes of a cluster with different size and initial temperature. As a result of the MD calculations, we determinate the influence of both cluster properties and background gas parameters on the nanoparticle evolution. The role of the interaction potential is discussed based on the results of the simulations.     

强激光辐照下孔洞尺寸对铁相变过程的影响

 利用分子动力学模拟研究了完美单晶铁以及含不同尺寸孔洞的单晶铁相变过程,分析了孔洞尺寸对相变过程的影响。模拟结果表明：孔洞的存在降低了相变的阈值应力,加速了相变区域成核速率和相变传播速率;随着孔洞直径的增大,相变的阈值应力逐渐降低;孔洞也改变了相变的初始成核区域,使相变区域呈现出一个蝴蝶状的形貌;孔洞反射的稀疏波对相变成核区域的影响随孔洞体积增大而增大,导致孔洞周围出现大量的无序结构原子;孔洞体积对相变的影响也体现在了粒子速度空间分布上,压缩过程中孔洞周围出现的大量“热点”导致了更低的粒子速度空间分布。     

Magnetic cluster expansion simulation and experimental study of high temperature magnetic properties of Fe-Cr alloys

We present a combined experimental and computational study of high temperature magnetic properties of Fe-Cr alloys with chromium content up to about 20?at.%. The magnetic cluster expansion method is applied to model the magnetic properties of random Fe-Cr alloys, and in particular the Curie transition temperature, as a function of alloy composition. We find that at low (3-6?at.%) Cr content the Curie temperature increases with the increase of Cr concentration. It is maximum at approximately 6?at.% Cr and then decreases for higher Cr content. The same feature is found in thermo-magnetic measurements performed on model Fe-Cr alloys, where a 5?at.% Cr alloy has a higher Curie temperature than pure Fe. The Curie temperatures of 10 and 15?at.% Cr alloys are found to be lower than the Curie temperature of pure Fe.     

Effect of temperature on the elastic anisotropy of pure Fe and Fe0.9Cr0.1 random alloy

The elastic properties of pure iron and substitutionally disordered 10 at.?% Cr Fe-Cr alloy are investigated as a function of temperature by using first-principles electronic-structure calculations by the exact muffin-tin orbitals method. The temperature effects on the elastic properties are included via the electronic, magnetic, and lattice expansion contributions. We show that the degree of magnetic order in both pure iron and Fe(90)Cr(10) alloy mainly determines the dramatic change of the elastic anisotropy of these materials at elevated temperatures. The effect of lattice expansion is found to be secondary but also very important for quantitative modeling.     

Fe-Cr合金辐照空洞微结构演化的相场法模拟

Fe-Cr合金作为包壳材料在高温高辐照强度等极端环境下服役,产生空位和间隙原子等辐照缺陷,辐照缺陷簇聚诱发空洞、位错环等缺陷团簇,引起辐照肿胀、晶格畸变,导致辐照硬化或软化致使材料失效.理解辐照缺陷簇聚和长大过程的组织演化,能更有效调控组织获得稳定服役性能.本文采用相场法研究Fe-Cr合金中空洞的演化,模型考虑了温度效应对点缺陷的影响以及空位和间隙的产生和复合.选择400—800 K温度区间、0—16 dpa辐照剂量范围的Fe-Cr体系为对象,研究在不同服役温度和辐照剂量下的空位扩散、复合和簇聚形成空洞的过程.在400—800 K温度区间,随着温度的升高,Fe-Cr合金空洞团簇形核率呈现出先升高后下降的趋势.考虑空位与间隙的重新组合受温度的影响可以很好地解释空洞率随温度变化时出现先升高后降低的现象.由于温度的变化将影响Fe-Cr合金中原子离位阀能,从而影响产生空位和间隙原子.同一温度下,空洞半径和空洞的体积分数随辐照剂量的增大而增大.辐照剂量的增大,级联碰撞反应加强,空位与间隙原子大量产生,高温下空位迅速的扩散聚集在Fe-Cr合金中将形成更多数量以及更大尺寸的空洞.     

Microstructure and properties of Co-Sm-O nanogranular films

The effect of annealing on the structure and physical properties of Co-Sm-O alloy films prepared using pulsed plasma deposition is investigated. It is found that Co-Sm-O films in the initial state possess superparamagnetic properties due to the presence of small-sized magnetic nanoparticles surrounded by dielectric layers of samarium oxide in the film structure. Upon annealing, the Co-Sm-O films undergo structural transformations and exhibit a number of magnetic properties (including those inherent in both soft and hard magnetic materials).     

Modelling of spall damage in ductile materials and its application to the simulation of plate impact on copper

A statistical model of dynamic spall damage due to void nucleation and growth is proposed for ductile materials under intense loading, which takes into account inertia, elastic-plastic effect, and initial void size. To some extent, void interaction could be accounted for in this approach. Based on this model, the simulation of spall experiments for copper is performed with the Lagrangian finite element method. The simulation results are in good agreement with experimental data for the free surface velocity profile, stress record behind copper target, final porosity, and void concentrations across the target. The influence of elastic-plastic effect upon the damage evolution is explored. The correlation between the damage evolution and the history of the stress near the spall plane is also analyzed.     

Modelling of spall damage in ductile materials and its application to the simulation of the plate impact on copper

A statistical model of dynamic spall damage due to void nucleation and growth is proposed for ductile materials under intense loading, which takes into account inertia, the elastic-plastic effect, and initial void size. To some extent, void interaction could be accounted for in this approach. Based on this model, the simulation of spall experiments for copper is performed by using the Lagrangian finite element method. The simulation results are in good agreement with experimental data for the free surface velocity profile, stress record behind copper target, final porosity, and void concentrations across the target. The influence of elastic-plastic effect upon the damage evolution is explored. The correlation between the damage evolution and the history of the stress near the spall plane is also analyzed.     

Tin/Indium nanobundle formation from aggregation or growth of nanoparticles

Shape and size controlled gram level synthesis of tin/indium (SnIn) alloy nanoparticles and nanobundles is reported. Poly(N-vinylpyrrolidone) (PVP) was employed as a capping agent, which could control the growth and structure of the alloy particles under varying conditions. Transmission electron microscopy showed that unique SnIn alloy nanobundles could be synthesized from the bulk materials above a certain concentration of PVP and below this concentration, discrete spherical nanoparticles of variable size were evolved. The morphology and the composition of the as-synthesized SnIn alloy nanobundles were investigated by high-resolution transmission electron microscopy (TEM). The possible mechanisms on the formation of these structures were discussed.     

Size and composition dependence of melting temperature of binary nanoparticles

Based on the ideal solution approximation, the model for size-dependent melting temperature of pure metal nanoparticles is extended to binary alloy systems. The developed model, free of any adjustable parameter, demonstrates that the melting temperature is related to the size and composition of alloy nanoparticles. The melting temperature of CuNi, PbBi and SnIn binary alloy nanocrystals is found to be consistent with the experiments and molecular dynamics simulations. The research reveals that alloy nanocry...     

Magnetic and structural behaviours of nanocrystalline Fe 70.8 Nb 3.7 Cu 1 Al 2.7 Mn 0.7 Si 13.5 B 7.6 alloy

The crystallization behaviour of Fe 70.8 Nb 3.7 Cu 1 Al 2.7 Mn 0.7 Si 13.5 B 7.6 alloy prepared in the form of amorphous ribbons by melt-spinning technique was studied using differential scanning calorimetry and the temperature variation in resistivity. An X-ray diffaction and transmission electron microscopy study showed the formation of f-Fe(Si, Al) and/or Fe 3 (Si, Al) nanoparticles after the first stage of crystallization. The activation energy for this nanophase formation was 68 kcal mol m1 . The brittleness of the alloy increased with the formation of nanoparticles after heat treatment. Superior soft magnetic properties were achieved when the material was heat treated at 790 K for 15 min. The particle size at the optimum heat treatment condition for superior soft magnetic properties was found to be 6.0 -0.5 nm which was less compared than for the Fe-Nb-Cu-Si-B system. The observed coercivity value at the optimum heat treatment condition was found to be 0.32 A m m1 (approximately 4 mOe). The presence of Al in the alloy reduced the particle size and the magnetic anisotropy energy of the system, which resulted in superior soft magnetic properties of the heat-treated materials.     

铀基非晶合金的发展现状

铀基非晶合金是非晶家族中的特殊成员,受限于铀元素的高活性与放射性特点,目前这类非晶材料的研究极不充分.本文结合非晶合金的最新发展动态简要介绍了铀基非晶发展历史,较系统地总结了本团队的最新铀基非晶研究工作:首先较详细地介绍了新型铀基非晶的制备技术、成分体系、形成规律与晶化行为,澄清了其形成机制与热稳定性;结合高分辨电镜分析展示了其微观结构特点;采用纳米压痕技术揭示了这类非晶的微纳力学性能;利用电化学测试方法评估了其耐腐蚀性能.这些结果丰富了非晶材料的内涵,有助于深化对非晶物理基础科学问题的理解,并推动新型铀合金材料的发展,为这种材料的潜在工程应用奠定了基础.     

Simulation of the early stage of binary alloy decomposition,based on the free energy density functional method

Based on the free energy density functional method, the early stage of decomposition of a onedimensional binary alloy corresponding to the approximation of regular solutions has been simulated. In the simulation, Gaussian composition fluctuations caused by the initial alloy state are taken into account. The calculation is performed using the block approach implying discretization of the extensive solution volume into independent fragments for each of which the decomposition process is calculated, and then a joint analysis of the formed second phase segregations is performed. It was possible to trace all stages of solid solution decomposition: nucleation, growth, and coalescence (initial stage). The time dependences of the main phase distribution characteristics are calculated: the average size and concentration of the second phase particles, their size distribution function, and the nucleation rate of the second phase particles (clusters). Cluster trajectories in the size–composition space are constructed for the cases of growth and dissolution.     

Initial growth and microstructure feature of Ag films prepared by very-high-frequency magnetron sputtering

The initial growth and microstructure feature of Ag films formation were investigated, which were prepared by using the very-high-frequency(VHF)(60 MHz) magnetron sputtering. Because of the moderate energy and very low flux density of ions impinging on the substrate, the evolutions of initial growth for Ag films formation were well controlled by varying the sputtering power. It was found that the initial growth of Ag films followed the island(Volmer—Weber, VW) growth mode, but before the island nucleation, the adsorption of Ag nanoparticles and the formation of Ag clusters dominated the growth. Therefore, the whole initial stages of Ag films formation included the adsorption of nanoparticles, the formation of clusters, the nucleation by the nanoparticles and clusters simultaneously, the islands formation, and the coalescence of islands.     

Modelling chemical kinetics of small clusters after nanosecond laser ablation

Nanoclusters of various materials have recently been obtained by laser ablation. Strong evaporation of a condensed phase caused by laser irradiation is well known to generate an overcooled vapour. Further expansion thereof increases the oversaturation degree and facilitates homogeneous nucleation and cluster growth. To investigate homogeneous nucleation at very high expansion rates attained at nanosecond laser ablation, kinetic equations are applied describing all the possible gas-phase chemical reactions of dissociation and coalescing between small clusters. Additional cooling due to thermal emission by clusters is taken into account. Twenty smallest carbon molecules are considered. The model is applied to nanosecond laser ablation of graphite in vacuum. The resulted vapour molecular composition is characterised by dominating molecules C₃ and C₅ and an exponential drop of heavier clusters concentrations with their mass. The growth of heavier clusters is controlled by the balance between liberating the latent heat of their formation and the energy losses by expansion and thermal emission.     

Dislocation nucleation in shocked fcc solids: effects of temperature and preexisting voids

Quantitative behaviors of shock-induced dislocation nucleation are investigated by means of molecular dynamics simulations on fcc Lennard-Jones solids: a model argon. In perfect crystals, it is found that the Hugoniot elastic limit (HEL) is a linearly decreasing function of temperature: from near-zero to melting temperatures. In a defective crystal with a void, dislocations are found to nucleate on the void surface. Also, HEL drastically decreases to 15% of the perfect crystal when the void radius is 3.4 nanometers. The decrease of HEL becomes larger as the void radius increases, but HEL becomes insensitive to temperature.     

Formation of the structure of gold nanoclusters during crystallization

The structure formation in gold nanoparticles 1.6–5.0 nm in diameter is studied by molecular dynamics simulation using a tight-binding potential. The simulation shows that the initial fcc phase in small Au clusters transforms into other structural modifications as temperature changes. As the cluster size increases, the transition temperature shifts toward the melting temperature of the cluster. The effect of various crystallization conditions on the formation of the internal structure of gold nanoclusters is studied in terms of microcanonical and canonical ensembles. The stability boundaries of various crystalline isomers are analyzed. The obtained dependences are compared with the corresponding data obtained for copper and nickel nanoparticles. The structure formation during crystallization is found to be characterized by a clear effect of the particle size on the stability of a certain isomer modification. Nickel and copper clusters are shown to exhibit common features in the formation of their structural properties, whereas gold clusters demonstrate much more complex behavior.     

没食子酸还原法制备金银合金纳米粒子及其吸收光谱研究

用没食子酸一步液相还原制备粒度均匀和性质稳定的Au-Ag合金纳米粒子,研究在不同反应温度和Au／Ag摩尔比下Au-Ag合金纳米粒子的吸收光谱特性。实验结果表明Au-Ag合金纳米粒子仅有1个吸收峰,介于纯Ag和纯Au纳米粒子的吸收峰之间,且随着反应温度的提高,合金纳米粒子的最大吸收峰位逐渐蓝移,吸光度增加,半峰宽变窄。随着Au/Ag摩尔比的增加,合金纳米粒子的最大吸收峰位红移,且与其所含Au摩尔百分数呈线性关系。HRTEM表征结果说明制备的Au/Ag合金纳米粒子近球形、粒度均匀、无包覆现象。EDX分析结果证实单个纳米粒子由Au和Ag组成,其元素组成比与参加反应的Au/Ag摩尔比接近。