共查询到19条相似文献,搜索用时 463 毫秒
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基于密度泛函理论(DFT),使用局域密度近似(LDA)研究了Heusler合金Cu1-xFexMnSb的电子结构和反铁磁-铁磁相变。研究发现,两种磁状态下的合金晶格常数随掺杂浓度x变化很好地满足Vegard定理。当x>0.5时,铁磁态合金的总磁矩很好地符合SP规律,然而当x<0.5时,却发生了明显的偏离。由于整个体系存在RKKY和超交换磁耦合的竞争,因而在x=0.25时,我们观察到了独特的反铁磁—铁磁相变。进一步的态密度分析发现,Cu的掺杂浓度可以有效调整铁磁态合金的费米面位置,并且反铁磁态合金由于不同自旋方向的Mn原子的分波态密度相互补偿,总态密度形成了几乎完全对称的自旋向上带和自旋向下带。 相似文献
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基于密度泛函理论(DFT),使用局域密度近似(LDA)研究了Heusler合金Cu1-xFex MnSb的电子结构和反铁磁-铁磁相变.研究发现,两种磁状态下的合金晶格常数随掺杂浓度x变化很好地满足Vegard定理.当x0.5时,铁磁态合金的总磁矩很好地符合SP规律,然而当x0.5时,却发生了明显的偏离.由于整个体系存在RKKY和超交换磁耦合的竞争,因而在x=0.25时,我们观察到了独特的反铁磁—铁磁相变.进一步的态密度分析发现,Cu的掺杂浓度可以有效调整铁磁态合金的费米面位置,并且反铁磁态合金由于不同自旋方向的Mn原子的分波态密度相互补偿,总态密度形成了几乎完全对称的自旋向上带和自旋向下带. 相似文献
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在低温条件下,严格求解了超晶格自旋波格林函数的运动方程,计算了低温自旋波的色散关系及态密度,并解析地求得了超晶格中自旋波的刚度系数。 相似文献
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《化学物理学报》2021,(3)
哈伯-博施法合成氨反应是高温高压的耗能过程,因此降低该过程的能量消耗及开发温和条件下合成氨反应催化剂具有重要意义.金属钌是合成氨反应中最有前途的催化剂之一,一直备受广泛关注.确定金属钌催化剂的结构敏感性并提高其比质量活性是多相催化中亟待解决的重要问题.氮气(N_2)活化是合成氨反应中的关键步骤.本文通过第一性原理理论计算和微观动力学模拟方法系统研究了具有六方密排和面心立方晶体结构的钌催化剂上N_2活化过程和N_2解离反应速率.理论计算研究表明,在六方密排Ru形貌中,{2130}晶面具有最高的N_2解离活性,其次是{0001}台阶面,它们比六方密排Ru其他表面上N_2解离反应速率高3个数量级以上;在面心立方Ru形貌中,{211}和{311}表面上N_2解离活性最高.这些结果都表明台阶面/台阶位对氮气活化至关重要.虽然六方密排Ru {2130}晶面具有最低的N_2解离能垒,然而由于面心立方Ru上可以暴露更高密度的活性位点,使得面心立方Ru比六方密排Ru具有更高的N_2转化速率.本研究深入理解了N_2解离过程中,金属Ru催化剂形貌和晶相结构敏感性,这为设计和优化高活性的合成氨Ru催化剂提供了理论基础. 相似文献
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采用第一原理方法计算了高压下金属Ba的三个高压相 Ba-I, Ba-Ⅱ和Ba-V的稳定性及热动力学性质.结果表明, Ba的三个高压相在0 K时在其压力范围内都是动力学和力学稳定的;但随压力增加, Ba-I 和Ba-Ⅱ 的声子谱频率出现异常"软化",而Ba-V则出现"硬化".虽然 Ba-Ⅱ 和 Ba-V 同为六方密堆(hcp)结构,计算表明它们在高压下表现出了不同的弹性各向异性.计算同时发现 Ba-Ⅱ 在更高的压力下仍满足力学稳定条件,但声子谱有虚频存在, 表明动力学失稳是Ba-Ⅱ在压力下向Ba-I!V相转变的原因. 计算和比较了同为六方密堆(hcp)结构的Ba-Ⅱ和Ba-V在高压下的声速、 德拜温度、体模量、剪切模量等力学和热学性质, 展现了金属Ba在压力下的稳定机制和热动力学性质. 相似文献
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采用基于密度泛函理论的第一性原理赝势平面波方法,计算了(59Cr-41Ti)100-xVx(x=5,15,30,60,80,100)六种钒基储氢合金的晶格常数、弹性性质和电子态密度,计算结果与实验值符合较好.发现当x=60时的钒基合金具有较好弹性性质,杨氏模量为14930 GPa,切变模量为5442 GPa及体弹模量为19396 GPa.结合实验循环性能分析认为在吸放氢过程中合金已经发生塑性变形,弹性
关键词:
钒基固溶体
储氢合金材料
密度泛函理论
弹性性质 相似文献
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本文用光致发光(PL)研究了MOCVD(金属氧化物化学气相沉积)生长的有序Ga0.5In0.5P外延层的光学性质.发现有序程度较强的Ga0.5In0.5样品的PL谱中一峰的能量随温度升高,先增大而后又减小.根据已有的报道和本文的实验结果,提出了一个有序Ga0.5In0.5P的模型,模型中将有序Ga0.5In0.5P看作阶宽随机分布的Ⅱ型多量子阱结构,能带边之下存在带尾态,并用该模型对实验结果进行了较好的解释. 相似文献
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《Physics letters. A》1999,259(2):164-167
The ordered phases in the three-state antiferromagnetic Potts model for different lattices are investigated using the cluster-variation method in the pair approximation. There are two types of low-temperature ordered phases. The intermediate-temperature ordered phases are also analyzed. 相似文献
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We obtain the normally ordered form of the general multimode exponential operator by means of parameter differentiation method and its antinormally ordered form by virtue of the technique of integration within an ordered product of operators.As an application,we obtain a new comp[leteness relation in n-mode Fock space. 相似文献
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Piotr Pawlicki 《Phase Transitions》2013,86(3-4):129-140
The Ising model on a Union-Jack lattice, described by a Hamiltonian with second-neighbor pair-pair, four-spin, infinite-range interactions is considered. The model is solved exactly and the results are compared with MFA predictions. Within the exact treatment two new classes of phase transitions are obtained. The first one includes transitions from a disordered to a metastable, ordered and then to a stable and ordered phase with decreasing temperature. The metastable phase does not appear if the temperature is increased. The second one contains transitions between ordered and partialy ordered, partialy frustrated phases. 相似文献
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We investigate how an optical Gaussian-enhenced chaotic state (GECS) evolves in an amplitude dissipation channel. We have used the integration within ordered product of operators technique to derive its evolution law and show that the dacay of photon number. Also both the normally ordered and anti-normally ordered of the evolution law are given. 相似文献
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Community structure in networks is often a consequence of homophily, or assortative mixing, based on some attribute of the vertices. For example, researchers may be grouped into communities corresponding to their research topic. This is possible if vertex attributes have unordered discrete values, but many networks exhibit assortative mixing by some ordered (discrete or continuous) attribute, such as age or geographical location. In such cases, the identification of discrete communities may be difficult or impossible. We consider how the notion of community structure can be generalized to networks that have assortative mixing by ordered attributes. We propose a method of generating synthetic networks with ordered communities and investigate the effect of ordered community structure on the spread of infectious diseases. We also show that current community detection algorithms fail to recover community structure in ordered networks, and evaluate an alternative method using a layout algorithm to recover the ordering. 相似文献
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156Gd基态SU(3)→O(6)相变的一种微观理解 总被引:1,自引:0,他引:1
γ射线能量自旋曲线指认156Gd核基态具有SU(3)和O(6)两种对称性。 基于微观sdIBM-max方案和单粒子能量实验值, 用两组核子之间的对作用、 四极对作用、 四极 四极作用的等效强度参数, 都很好地再现了这两种能谱及其演化过程。 计算结果揭示出对基态相变的一种新理解: SU(3)的基准态是低激发 低有序态, 而O(6)基准态则是高激发 高有序的, 它们有临界区6+1—8+1态; 当核退耦到临界区时, 高有序基准态释放多余的有序结构能, 导致低有序基准态重组, 实现减速旋转驱动高有序核向着低有序核过渡的量子相变。最后用156Gd核的势能曲面作了直观说明。 The γ ray energy over spin curves identifies that there are the SU(3) and O(6) symmetries in the ground states of the 156Gd nucleus; by means of the microscopic sdIBM max approach and signal particle experimental energies the spectra of those two symmetries and their transient process are successfully reproduced through two parameters of nucleon nucleon effective interaction with pairing plus quadrupole pairing plus quadrupole quadrupole forces. The calculated results reveal a new way to recognize ground states quantum phase transition, in which the basic state of the SU(3) symmetry is a low lying and low ordered state, while one of the O(6) are a high lying and high ordered state, their critical region is between 6+1—8+1 states, the high ordered basic state releases spare ordered structure energy, reducing rotation speed, thus causing the restructure of low ordered basic state and accomplishing the quantum phase transition from the high ordered phase into the low ordered phase, the shape phase transition takes place along the yrast line of nucleus when it de excited to the critical region. Because the structural phase transition takes place by no obvious charge of boson structure constants in the critical region it is a benignancy and calm transition with respect to its macroscopic behave. The potential energy surface of 156Gd nucleus has been illustrated to visualize. 相似文献