共查询到19条相似文献，搜索用时 31 毫秒
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迄今为止,人们对合金在液相线之上的熔体结构转变过程的认识仍不清晰. 本文运用电阻法、DSC热分析等实验手段,对CuSn60wt%二元合金熔体在升温及保温条件下的结构转变动力学过程进行了研究,并通过相变动力学理论探讨了转变过程的特征与微观物理机制. 分析表明：合金熔体中温度诱导的结构转变过程符合“形核-长大”类型,其动力学过程为自动催化转变模式,其中液相中新结构原子团簇的“形核率”为转变速率的主导控制因素. 相似文献
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迄今为止,人们对合金在液相线之上的熔体结构转变过程的认识仍不清晰. 本文运用电阻法、DSC热分析等实验手段,对CuSn60wt%二元合金熔体在升温及保温条件下的结构转变动力学过程进行了研究,并通过相变动力学理论探讨了转变过程的特征与微观物理机制. 分析表明：合金熔体中温度诱导的结构转变过程符合“形核-长大”类型,其动力学过程为自动催化转变模式,其中液相中新结构原子团簇的“形核率”为转变速率的主导控制因素. 相似文献
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以内耗技术探索Pb-Sn合金熔体的结构变化 总被引：2，自引：0，他引：2
以改进的低频扭摆内耗仪研究了液态PbSn合金连续升温过程的内耗行为.结果表明:合金在液相线以上500—800℃温区内出现内耗峰,其峰温不随频率变化,峰高与升温速率成正比,与振动频率成反比,这与固态相变内耗峰的特征相吻合;合金成分不同,内耗峰峰温不同;非共晶成分合金熔体的内耗曲线上出现次峰.这一现象揭示了PbSn合金熔体随温度可能发生结构转变.对PbSn合金进行差热分析,熔体出现的热效应峰与内耗峰的温区大体对应,进一步揭示熔体的内耗峰可能是由结构转变引起的.关键词：液态结构内耗Pb-Sn合金 相似文献
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本文采用分子动力学研究了Mg-3%Al合金熔体中固液界面结构及界面附近原子的扩散行为.计算结果表明,该二元合金的固液界面为粗糙界面.垂直于界面方向的数密度分布,表现出复杂波动的特征,这种波动一直延伸到液体中.在界面附近的区域,扩散系数的三个不同方向的分量表现出了明显的各向异性,并且这种各向异性一直持续到液相当中.对界面二维结构的分析表明,界面附近液相原子的二维排列呈现出从长程有序逐渐过渡到短程有序的变化. 相似文献
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采用基于嵌入原子方法势的分子动力学方法对熔融Cu_nAg53-n（n=0～53）和Cu_nAg54-n（n=0～54）合金团簇的降温凝结过程进行模拟.通过结构相图、自由能、原子化能、形状因子、对分布函数、熵和直观可视化的原子堆积结构等多种计算分析手段,在原子尺度上探究温度、组分和初始构型等对小尺寸Cu-Ag合金团簇在降温凝结中的结构转变以及热力学量的影响.模拟结果表明,在室温下含有少量Cu原子的二元合金团簇可以形成的核壳式二十面体几何结构,同时Cu原子取代Ag原子也有助于合金团簇的稳定.组分的改变和温度的降低使堆积结构由无序变为有序,同时伴随着原子势能、形状因子、熵的振荡下降,低温阶段熵值下降明显. 相似文献
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易学华 《原子与分子物理学报》2010,27(3):551-559
本文根据量子Sutton-Chen多体势,采用分子动力学方法对含有50000个原子大系统液态二元合金Cu_xPd_(1-x)(CuPd的原子半径比为1.14)在快速凝固过程中的微观结构转变特性进行模拟研究.运用Honeycutt-Andersen(HA)键型指数法和原子成团类型指数法(CTIM)分析了液态和固态的微观结构特性.研究结果发现:在7.73×10~(13)K/S冷却速率下,Cu_xPd_(1-x)合金形成以1551、1541和1431三种键型为主的非晶态结构;系统以1551键型和由1551键型构成的(12 0 12 0)二十面体团族在所有的键型和团簇中占主导地位,并且在液态合金Cu_xPd_(1-x)微观结构转变中起着关键性作用.通过分析键型、团簇和平均原子体积,我们发现液态合金Cu_xPd_(1-x)的玻璃转变温度是573K.同时还发现,原子的平均配位数的变化与1551,1441,1661键型的变化趋势相当接近,这反映出体系对称性结构的变化规律与配位数的变化有关. 相似文献
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本文对液态金属Ａｌ在溶态及急冷过程中的微观结构及其转变进行了分子动力学模拟研究。发现在由ＨＡ（Ｈｏｎｅｙｃｕｔ－Ａｎｄｅｒｓｅｎ）健型指数所确定的双锥体原子团结构的数目随急冷温度变化的关系曲线上存在着二个明显的转变点。第一个点与熟知的玻璃转变温度Ｔｇ相吻合;而第二个点则为新发现的低温端相交点Ｔｇ２。这一结果为用分子动力学方法从微观层次上研究结构相变过程提供了一条新途径。 相似文献
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液态金属高温结构转变特性的模拟研究 总被引：3，自引：0，他引：3
对液态金属Al的高温结构转变特性进行了分子动力学模拟研究,获得各种键型原子组态变化的重要结果.并利用Honeycutt-Anderson键型指数所定义的小原子团类型与一定的有序度相对应的观点,对模拟结果及其在选择恰当的材料凝固起始温度中的重要指导作用,进行了相应的讨论.关键词： 相似文献
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To probe the effect of the protein environment on the retinal chromophore of rhodopsin, we performed molecular dynamics simulations using combined quantum mechanics/molecular mechanics (QM/MM). The starting geometry of the protein is based on the 2.6Å X-ray structure of bovine rhodopsin of Okada et al. [T. Okada, et al. Proc. Natl. Acad. Sci. USA 99 5982 (2002)]. The wild-type chromophore of rhodopsin according to our calculations shows a highly twisted conformation around the central region, from C10 to C13, due to non-bonded interaction with the protein pocket. The absolute sense of twist of the C11–C12 and C12–C13 bonds is negative (?19 ± 9°) and positive (170 ± 8°), respectively. The 13-demethyl retinal chromophore, in which the methyl group at the C13 position is removed, is less distorted in this region. The C11–C12 bond is less twisted (?15 ± 10°) and the C12–C13 bond is planar (179 ± 9°) . The flattened geometry of this artificial chromophore is supported by spectroscopic evidence. 相似文献
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研究了Cu-Pb过偏晶合金的急冷快速凝固组织特征,定量表征了快速凝固Cu-Pb过偏晶合金的电阻率和力学性能,理论分析了冷却速率和组织形态对合金性能的影响规律. 研究结果表明,在急冷快速凝固条件下,Cu-Pb过偏晶合金中的(Cu)相和(Pb)相均以枝晶方式生长,晶体形态以均匀细小的等轴晶为特征. 随着冷却速率增大,一方面,凝固组织显著细化,晶界增多,对自由电子的散射作用增强,合金电阻率显著增大;另一方面,细晶强化作用增强,合金的抗拉强度呈线性升高,同时,伴随着晶体缺陷数量的增多,合金的伸长率降低. 关键词：Cu-Pb过偏晶合金快速凝固电阻率力学性能 相似文献
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Water shows anomalies different from most of other materials.Different sceniaros have been proposed to explain water anomalies,among which the liquid-liquid phase transition(LLPT)is the most discussed one.It attributes water anomalies to the existence of a hypothesized liquid-liquid critical point(LLCP)buried deep in the supercooled region.We briefly review the recent experimental and theoretical progresses on the study of the LLPT in water.These studies include the discussion on the existence of the first order LLPT in supercooled water and the detection of liquid-liquid critical point.Simulational results of different water models for LLPT and the experimental evidence in confined water are also discussed. 相似文献
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快速凝固Cu-Sn亚包晶合金的电阻率及力学性能 总被引：2，自引：1，他引：2
定量表征了快速凝固Cu-xwt%Sn(x=7, 13.5, 20)亚包晶合金的电阻率和力学性能,理论分析了冷却速率与合金性能之间的关系. 研究结果表明,在急冷快速凝固条件下,随着冷却速率的增大,合金组织显著细化、晶界增多,对自由电子的散射作用增强,Cu-Sn亚包晶合金的电阻率升高. 当晶界散射系数取r=0.992时,可用M-S模型分析其电阻率.同时,细晶强化作用增强,合金的显微硬度和抗拉强度呈线性增大,并且细晶区显微硬度略大于粗晶区显微硬度. 冷却速率的增大使合金的伸长率减小,其值在1.0%—4.6%范围. 相似文献
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本文报道了Cr97.02Al2 98和掺钒的(Cr98.26Al1.4)98 72V1.28、(Cr96.04Al3.96)98.69V1.31合金在10～450 K温区的电阻率和热膨胀系数随温度的变化.随着温度降低,Cr97.02Al2.98合金经历了顺磁-公度自旋密度波(CSDW)-非公度自旋密度波(ISDW)的转变.Neel温度以下电阻率出现上升趋势,与SDW反铁磁能隙的逐渐打开有关.热膨胀-温度曲线在Neel温度附近呈现一个明显的跳跃行为,是磁转变相关的磁体效应.低于CSDW-ISDW转变温度,电阻率的增大是由于磁散射在低温下增强.用公式p=P0 AlnT BT2 CTδ对三个合金10～80 K温区内电阻率-温度曲线的拟合结果表明,随着钒掺杂的增加,磁散射和s～d电子散射减小.Cr97.02Al2.98合金中掺入少量钒就能压制SDW. 相似文献
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The radiation annealing of a rapidly solidified Sn–6.7Sb–5.3Zn (in atomic percent) melt-spun alloy was caused by low-dose gamma ray irradiation. This is observed from the increase in both the volume of unit cell and particle size of the Sn matrix, as revealed from X-ray diffraction analysis, and the decrease in the resistivity. The alloy was irradiated by gamma ray at doses 5, 10, 20, 40, 50, 60, 70, 80, and 100 Gy. The electrical resistivity was measured for the alloys subjected to these doses and it was found that the resistivity decreased by increasing the dose to a minimum value of 50 Gy and then increased by increasing the dose. 相似文献
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B. Grosdidier A. Ben Abdellah K. Bouziane S.M. Mujibur Rahman J.G. Gasser 《哲学杂志》2013,93(26):3576-3588
A novel concept is proposed to calculate both the electrical resistivity and thermoelectric power (TEP) of liquid transition metals (Mn, Fe, Co and Ni) characterized by a paramagnetic state in the liquid phase. By contrast to a previous work (PRB64, 094202 (2001)), where the resistivity was calculated by treating separately the interactions between spin up and spin down using the Matthiessen rule, our current approach is based on two types of muffin tin potentials in the t-matrix, namely spin up and spin down. The resistivity is treated as the result of the interference of the two kinds of spin states of electrons including a cross-contribution. The calculated resistivity values agree reasonably well with the available experimental ones for all the metals considered. Moreover, the calculated TEP, as deduced from the slope of resistivity vs. energy, has been found to be positive for Mn and Fe but negative for Co and Ni. Besides that, this formalism for resistivity calculation may be generalized to a system that may exist in different atomic states. It is worth mentioning that this concept is analogous to the one used in the process of neutron scattering on a metal composed of multiple isotopes. 相似文献
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Molecular dynamics(MD) simulations are performed to explore the layering structure and liquid–liquid transition of liquid water confined between two graphene sheets with a varied distance at different pressures. Both the size of nanoslit and pressure could cause the layering and liquid–liquid transition of the confined water. With increase of pressure and the nanoslit's size, the confined water could have a more obvious layering. In addition, the neighboring water molecules firstly form chain structure, then will transform into square structure, and finally become triangle with increase of pressure. These results throw light on layering and liquid–liquid transition of water confined between two graphene sheets. 相似文献