连续升温、降温过程中纯Fe的微观结构分析

通过分子动力学模拟,采用较先进的键型指数法HA及原子团类型指数法CTIM-2,对Fe连续升温、降温过程中微观结构进行模拟研究.结果表明:连续升温过程,Fe的微观结构变化是bcc→fcc\hcp→bcc→液体；连续降温过程,Fe的微观结构变化是液体→fcc\hcp.Fe凝固结束没有形成大量的高温bcc晶体,原因是在高温液态中bcc结构原子稳定性较差,fcc和hcp结构原子更易稳定存在.此外,温度变化速率过快,可诱导晶体生长过程中发生层错,促使Fe在升温、降温过程出现fcc和hcp晶体的交替分层分布,这与fcc和hcp晶体的原子能量相近、晶体的致密度相同、原子空间堆垛方式局部相同有关.     

Phase stability of bcc Zr in Nb/Zr thin film multilayers

A change in phase stability from hcp Zr to bcc Zr occurs in Nb/Zr multilayers when the bilayer thickness is reduced to the nanometer scale. This phase stability in these multilayers has been described using a model based on classical thermodynamics. Using a previously reported experimental observation of hcp to bcc transformation in these multilayers, a phase stability diagram (referred to as the biphase diagram) has been proposed. Subsequently, a range of multilayers with varying volume fractions and bilayer thicknesses have been sputter deposited. The crystal structures in these multilayers have been determined using X-ray and electron diffraction. The hcp and bcc Zr phases within the Nb/Zr multilayers are in agreement with the predictions afforded by the proposed biphase diagram. The sequence of the Zr bcc phase stability was accomplished by forming its β-Zr (high temperature bcc phase) prior to forming a bcc coherent interface with Nb. First approximations of the structural and chemical contributions to the interfacial energy accompanying the changes in hcp to bcc phase stability for Zr have been evaluated.     

HCP金属Mg，Ti，Zr的嵌入原子势

采用嵌入原子法，通过拟合Ｍｇ，Ｔｉ，Ｚｒ六方晶体的晶格常数，内聚能，弹性模量，空位形成能和双原子分子的键长、键能等物理参数，分别得到Ｍｇ，Ｔｉ，Ｚｒ等ｈｃｐ金属的嵌入原子势。用拟合所得的嵌入原子势计算具有相同原子体积的ｆｃｃ，ｂｃｃ结构的能量表明：ｈｃｐ结构的能量低于ｆｃｃ，ｂｃｃ结构的能量，这说明ｈｃｐ结构的势函数是稳定的。     

钛合金蜂窝夹层结构钎焊界面的价电子结构分析

对TC1钛合金蜂窝夹层结构试件的钎焊界面组织进行观察、分析确定界面生成相的晶体结构,采用EET理论中BLD方法和平均原子模型,计算分析了钎焊界面价电子结构.从原子间结合力的角度分析了钛合金蜂窝夹层结构钎焊界面的价电子结构,探讨了界面结构与力学性能的本质关系.钎焊过程中界面处生成了六方晶体结构TiNi₃(Cu,Zr)化合物和体心立方结构Ti(Ni,Zr,Cu)相.从原子间成键角度,最大共价电子数和晶格电子数分别反映了晶体的强度和塑性.TiNi₃(Cu,Zr)化合物和Ti(Ni,Zr,Cu)相的最大共价电子数分别为0.055 8和0.303 7,晶格电子分别为0.993 5和1.392 8,而界面处基体的最大共价电子数和晶格电子数分别为0.305 9和1.397 3.因此,与TiNi₃(Cu,Zr)化合物相比,Ti(Ni,Zr,Cu)和钛固溶体晶胞不仅具有较高的强度,还具有相对良好的塑性,而TiNi₃(Cu,Zr)化合物相的存在和连续分布不利于钎焊界面的强度和塑性.     

A Modified Model to Predict Self-Diffusion Coefficients in Metastable fcc, bcc and hcp Structures

A modified model was proposed to predict the self-diffusion coefficient (D) in the fcc, bcc and hcp structures with the inputs of the lattice parameter and melting point, which are determinable from first-principle calculations and calculation of phase diagram (CALPHAD) method, respectively. The anisotropy of diffusion coefficient in the hcp structure and the distinction of valence in different structures are considered in the present work. As examples, self-diffusion coefficients of Al, Nb, Zn, Au, Ag, Cr, Mo, Ru, Tc and Sn with the fcc, bcc and hcp structures were calculated, and the influencing factors to diffusion coefficient were also discussed.     

N对TWIP钢马氏体相变及力学性能的影响

以传统TWIP钢为对比,测试了含N TWIP钢的力学性能,并利用XRD进行物相分析和TEM进行做观结构表征.结果表明,在由fcc或hcp结构向bcc结构马氏体进行相变时,晶体结构中的最大间隙由0.1047 nm降低至0.0725 nm.间隙原子N的存在显著增大bcc结构的晶格畸变能,提高α马氏体切变的阻力,因而强烈抑制α马氏体相变,导致组织中hcp结构ε相含量大幅度增加,提高了TWIP钢的强度,但也降低了钢的塑性.另外,奥氏体平均和区域层错几率的计算及微观组织分析结果表明,形变增加层错的数量,而马氏体相变消耗层错,从而减少层错数量.     

贵金属铑和铱的电子结构和物理性质

应用纯金属单原子（OA）理论确定了面心立方（fcc）结构贵金属Rh和Ir的电子结构分别为[Kr]（4dn）∧6.7400（5sc)∧0.0000(5sf)∧0.3600和[Xe]（5dn)∧0.7100（5dc）∧7.2900（6sc）∧0.2700（6sf）∧0.7300,并计算了它们的热能曲线、晶格常数、结合能、弹性和膨胀系数随温度的变化,另外对其体心立方（bcc）,密排六方（hcp）结构初态特征晶体和初态液体的电子结构进行了研究。从而提供了不同晶体结构Rh和Ir的结构参数和性能参数,为Rh和Ir金属元素及其相关材料的理论设计提供了完整的数据资料。     

High-Entropy Alloys with a Hexagonal Close-Packed Structure Designed by Equi-Atomic Alloy Strategy and Binary Phase Diagrams

High-entropy alloys (HEAs) with an atomic arrangement of a hexagonal close-packed (hcp) structure were found in YGdTbDyLu and GdTbDyTmLu alloys as a nearly single hcp phase. The equi-atomic alloy design for HEAs assisted by binary phase diagrams started with selecting constituent elements with the hcp structure at room temperature by permitting allotropic transformation at a high temperature. The binary phase diagrams comprising the elements thus selected were carefully examined for the characteristics of miscibility in both liquid and solid phases as well as in both solids due to allotropic transformation. The miscibility in interest was considerably narrow enough to prevent segregation from taking place during casting around the equi-atomic composition. The alloy design eventually gave candidates of quinary equi-atomic alloys comprising heavy lanthanides principally. The XRD analysis revealed that YGdTbDyLu and GdTbDyTmLu alloys thus designed are formed into the hcp structure in a nearly single phase. It was found that these YGdTbDyLu and GdTbDyTmLu HEAs with an hcp structure have delta parameter (δ) values of 1.4 and 1.6, respectively, and mixing enthalpy (ΔH _mix) = 0 kJ/mol for both alloys. These alloys were consistently plotted in zone S for disordered HEAs in a δ-ΔH _mix diagram reported by Zhang et al. (Adv Eng Mater 10:534, 2008). The value of valence electron concentration of the alloys was evaluated to be 3 as the first report for HEAs with an hcp structure. The finding of HEAs with the hcp structure is significant in that HEAs have been extended to covering all three simple metallic crystalline structures ultimately followed by the body- and face-centered cubic (bcc and fcc) phases and to all four simple solid solutions that contain the glassy phase from high-entropy bulk metallic glasses.     

bcc-Fe等温压缩下相变的微观模拟与分析

使用嵌入原子势分子动力学方法,对bcc-Fe在等温压缩(沿[001]晶向)下的相变(bcc至hcp)的微观过程进行了数值模拟.结果表明,当应力超过相变阈值,hcp相开始形核并沿(011)面长大成片状体系,同时系统进入超应力松弛状态;平均应力及hcp相质量分数在初始形核时发生突变,之后与体系的体积变化近似呈线性关系;纵向偏应力与相变质量分数在整个相变过程保持线性关系;混合相中,hcp相的平均势能高于bcc相.     

GRAIN REFINEMENT INDUCED BY REMELTING IN UNDERCOOLED Fe-30at.%Co ALLOYS

1.IntroductionSolidificationofundercooledmeltscanproducetherefinedmicrostructuresincludingdendritesandequiaxedgrainsthatareexpectedtoresultintheimprovementofmechanicalproperties.Itisgenerallybelievedthatthegrainrefinementoccurswhentheunderco0l-ingislargerthanthecriticalunderc0olinginsomealloys.Severalmechanismshavebeensuggestedtoaccountf0rtherefinement.Walkerdemonstratedthattheoccurrenceofgrainrefinementinundercooledmeltsisduet0thepressurepulsewhichhasbeende-tectedbytheemissi0nofasound.avel1].…     

Cu熔体中原子团簇在凝固过程中的演变规律分子动力学模拟

用分子动力学模拟研究了Cu熔体以不同速率冷却微观结构的演变规律.结果表明,冷却速率在10^12.6K/s到10^14.5K/s之间时,Cu熔体凝固后形成了非晶体与晶体的混合体;Cu熔体中的原子团簇、临界晶核及凝固后晶体的结构均是由hcp和fcc结构层状镶嵌排列构成,这说明Cu凝固后形成的层状镶嵌结构起源于形核阶段;冷却速率小于10^13.3K/s时,Cu层状镶嵌结构中具有fcc结构的原子数多于hcp结构的原子数,而冷却速率大于10^13.3K/s后,hcp结构的原子数多于fcc结构的原子数;Cu非晶基体中晶态结构原子团簇的尺寸小于临界晶核尺寸时,虽然用HA键型指数法能确定出一定数量晶态结构原子键对的存在,但径向分布函数反映不出其晶态结构的特征.     

PRECIPITATION BEHAVIOR OF Co PHASES IN B2-ORDERED(Ni,Co)Al COMPOUND

且．工口止OOdllCt1OllThe BZ－ordered NIAI has received considerable attention because oflts pete尬lal forhightemperature applicatlonsll,2]．Its ad皿ntages are high melting temperature,rel幼Ivelylow density ofs．959/cm’and good皿idatlon resistance at high     

Application of classical nucleation theory to phase selection and composition of nucleated nanocrystals during crystallization of Co-rich (Co,Fe)-based amorphous precursors

Classical steady-state nucleation theory is applied to Co-rich Fe,Co-based alloys to provide a rationale for experimental observations during the nanocrystallization of Co-rich (Co,Fe)₈₉Zr₇B₄ and (Co,Fe)₈₈Zr₇B₄Cu₁ amorphous precursors. The amorphous precursor free energy is estimated using density functional theory. This simple theory suggests: (i) strain or interface energy effects could explain a tendency for a body-centered cubic (bcc) phase to form during crystallization. Dissolved glass formers (Zr,B) in crystalline phases may also contribute; (ii) similar face-centered cubic (fcc) and hexagonal close-packed (hcp) free energies could explain the presence of some hcp phase after crystallization even though fcc is stable at the crystallization temperature; (iii) nanocrystal compositions vary monotonically with the Co:Fe ratio of the amorphous precursor even when multiple phases are nucleating because nucleation is not dictated by the common tangency condition governing bulk phase equilibria; and (iv) Fe-enrichment of the bcc phase can be attributed to a relatively small free energy difference between the amorphous and bcc phases for high Co-containing alloys.     

Texture changes in the hcp → bcc → hcp transformation of zirconium studied in situ by neutron diffraction

The crystallographic texture of hot-rolled polycrystalline zirconium has been studied below and above the hcp–bcc transition temperature with HIPPO, the new time-of-flight neutron diffractometer at Los Alamos Neutron Science Center, making use of the multidetector capabilities and a vacuum furnace. Incomplete pole figures were extracted from diffraction spectra to determine the orientation distribution function and recalculate complete pole figures in situ at various temperatures. The texture analysis reveals that the orientation of grains in the new high-temperature (bcc) phase is related to the texture of the low-temperature (hcp) phase by Burgers relation, but with both an orientation selection and a symmetry variant selection. The cubic transformation texture is best explained if we assume preferential nucleation of the bcc phase in the hcp grain orientations that are most subject to mechanical twinning. After cooling, the new hcp texture closely resembles the original texture. Thermal cycling repeats this process with slight strengthening of the texture. The hexagonal transformation texture (after cooling) may be caused by nucleation and growth of untransformed domains or through variant selection by stresses imposed by neighboring grains.     

Phase equilibria and microstructural control of gamma TiAl based alloys

Phase equilibria among the β (bcc or B2), (hcp) and γ (L1₀) phases in Ti---Al---M ternary systems at elevated temperatures have been studied, where the M is β stabilizing element for pure titanium. The β(B2) + + γ three-phase coexisting region exists at temperatures above 1473 K, and it moves towards a direction of high aluminum and high M concentrations with increasing temperature. The change in the phase equilibria by the addition M is associated with the ↔ β allotropic transformation temperature of pure titanium and can be thermodynamically interpreted in terms of the lattice stability ratios of M to Ti. The change in the phase equilibria results in new reaction pathways peculiar to the ternary systems, thereby opening more possibility for microstructure control of the gamma based alloys. The vertical section drawn based on these studies demonstrates that the γ phase can be in equilibrium with the β(B2) phase at relatively low temperatures in the ternary systems and create a reaction pathway of → β(B2) + γ. Upon cooling along the same pathway of → γ as in the binary alloy, the addition of third element affects the transformation rate, and the massive γ structure is found to be formed even under slow cooling rate.     

Thermodynamic modeling of the Ba–Ni–Ti system

The binary Ba–Ni and Ba–Ti systems are modeled by computational thermodynamics using the CALculation of PHAse Diagram (CALPHAD) method, wherein the thermodynamic parameters of disordered bcc, fcc and hcp phases are evaluated in terms of the first-principles calculations using the special quasirandom structures (SQSs). In combination with the Ni–Ti system modeling in the literature, the phase equilibria of the Ba–Ni–Ti system are predicted. Isothermal section of the ternary system is presented.     

Texture development in near-α Ti friction stir welds

The microstructures and crystallographic textures produced during friction stir welding of the near-α Ti-5111 titanium alloy were characterized as a function of welding speed. The textures produced were compared with ideal hexagonal close packed (hcp) shear textures and with predicted textures of hcp Burgers variants of ideal body-centered cubic (bcc) shear textures, showing that the deposited welds are dominated by the hcp P₁ and bcc D₁ textures. The hcp P₁ shear texture was dominant at slow weld speeds, while the bcc D₁ shear texture was dominant at the fast weld speed. This variation appears to result from a poor transmission of the shear deformation from the rotating tool to the deposited weld that develops at faster welding speeds. These observations are compared to other studies of friction stir welds in hcp and bcc materials reported in the literature.     

Electronic structures and physical properties of pure Cr,Mo and W

1　INTRODUCTIONIntheframeworkofthemetallicmaterialssys tematicscience[1] ,therearethreescientifictheorysystems :puremetalsystematicscience ,alloysphysicsandchemistry ,andalloysstatisticalthermodynamics .Thecoreofthepuremetalsystema ticscienceistheoneatomtheory (OA ) [2 5] ,andthatofthealloysphysicsandchemistryandalloysstatisticalthermody namicsisthecharacteristiccrystaltheory(CC) .Inordertomakethematerialsdesignstepfromempiricaltoscientificundertheguidanceofthemetallicmateri alssystemati…     

Zr含量对Al3(ZrxEr1-x)相价电子结构与合金性能的影响

用固体与分子经验电子理论(EET)计算研究了微量元素Er,Zr添加到铝合金中产生的Al3Er和Al(ZrIxEr1-x)相的价电子结构,探讨了不同Zr含量对Al3(ZrxFr1-x)相各电子结构参数的影响.计算结果表明:随着Zr原子含量的增加,表征强度性能的最强键上的共价电子对数na和相结构形成因子S会减小,这说明合金...