考虑相界效应的Ni基单晶合金纳米压痕模拟

利用分子动力学方法分别模拟金刚石压头压入Ni模型和Ni基单晶合金γ/γ′模型的纳米压痕过程,通过计算得到两种模型[001]晶向的弹性模量及硬度.采用中心对称参数分析不同压入深度时两种模型内部位错形核、长大过程以及Ni基单晶合金γ/γ′(001)相界面错配位错对纳米压痕过程的影响.结果显示:压入深度0.641 nm之前,两种模型的压入载荷-压入深度曲线相似,说明此时相界面处的错配位错对纳米压痕过程的影响很小;压入深度0.995 nm时,在错配位错处发生位错形核,晶体在γ相中沿着{111}面滑移,随即导致Ni基单晶合金γ/γ′模型压入载荷的下降,并在压入深度达到1.487 nm之前低于Ni模型相同压入深度时的压入载荷;压入深度从1.307 nm开始,由于相界面错配位错的阻碍作用,Ni基单晶合金γ/γ′模型压入载荷上升速度较快.     

镍基单晶高温合金界面位错网在剪切载荷作用下的演化

运用分子动力学方法,研究了镍基单晶高温合金γ/γ' 相界面错配位错网在剪切载荷作用下的演化特征.结果表明:(100),(110) 和 (111) 三种相界面形成的位错网在载荷作用下有不同形式和不同程度的损伤,其变形和损伤随温度的增加而增加.在相同的剪切载荷和温度作用下,(100) 相界面形成的正方形位错网最稳定. 关键词： 镍基单晶高温合金 界面位错网 分子动力学     

喷射成形粉末高温合金FGH4095M的制备及组织特征

喷射成形是一种近净成形的在粉末冶金气体雾化制粉技术基础上发展起来的快速凝固技术. 本文采用喷射成形技术制备成分优化后的FGH4095M合金, 研究了喷射成形FGH4095M合金沉积坯的致密度、显微组织特征, 特别是研究了喷射成形高温合金组织中特殊形貌的γ’相. 研究表明, 致密度与沉积坯部位有关, 底部致密度最高, 可达99.63%, 热等静压后的致密度可达100%. 喷射成形合金组织以均匀细小的等轴晶为主, 不存在原始颗粒边界; 一次γ’ 相尺寸约为0.6-0.8 μm, 二次γ’相尺寸约为0.1-0.5 μm, 在二次γ’相的间隙中有少量尺寸约为10-20 nm的三次γ’相. 喷射成形FGH4095M 合金中的二次 γ’相中出现特殊形貌的γ’相, 这是由单个γ’颗粒分裂形成, 与沉积过程的低冷却速度有关. 分裂过程是γ’颗粒总能量降低的过程, γ’颗粒间的弹性交互作用能起到主导作用. 对分裂γ’相的等效直径进行统计, 得到γ’ 相等效直径超过0.40 μm 后, 会出现分裂趋势. 合金具备优异的拉伸性能, 室温塑性得到显著提高, 出现γ’ 相分裂的特殊形貌组织是否对合金性能的提高产生直接影响仍需进行进一步的研究.     

温度对镍基单晶高温合金γ/γ'相界面上错配位错运动影响的分子动力学研究

用分子动力学方法研究了温度对镍基单晶高温合金γ/γ'相界面上错配位错运动的影响.研究结果表明:无论是在低温还是在高温下,错配位错的运动都是通过扭折的形核及扭折沿位错线的迁移来实现;在低温时错配位错的相互作用有利于错配位错的运动;然而在高温时错配位错的相互作用可以阻碍错配位错的运动,从而阻碍γ和γ'相界面的相对滑动,有利于提高镍基单晶高温合金的高温力学性能. 关键词： 镍基单晶高温合金 相界面 错配位错 分子动力学模拟     

镍基单晶高温合金相界面错配位错网络的演化

运用分子动力学方法,研究了镍基单晶高温合金γ/γ′相界面错配位错网络的特征.通过对界面位错的形成、位错的反应、位错网络的演化等现象的分析发现,在温度场影响下,位错网络将由弛豫初期的十四面体演化成最终的正六面体. 关键词： 镍基单晶高温合金 相界面错配位错 位错网络演化 分子动力学     

Sn的分析型键级势

基于类似于Tersoff-Brenner模型的键级势架构, 从Sn的5种几何构型的基本物性第一性原理计算结果和实验结果出发, 通过Levenberg-Marquardt方法建立了Sn的分析型键级势.利用得到的相互作用势和分子动力学方法, 计算了Sn的β 相和体心四方晶体相的晶体结构、结合能、键距、键能以及体变模量, 并进而计算了Sn的α 和β 相的自由能、内能和熵随温度的变化.结果表明, β 相和体心四方晶体相的基本物性以及α↔β 相变温度计算结果与实验值符合良好, 建立的分析型键级势可用于Sn基钎料合金性质的大尺度分子动力学模拟. 关键词： 原子间相互作用势 Sn 分子动力学 第一性原理     

奇摄动拟线性弱耦合系统解的估计

本文研究奇摄动拟线性系统边值问题#br#εY"=F(t,y,ε)Y'+g(t,y,ε),(0≤t < 1)#br#Y(0,ε)=A(ε),Y(1,ε)=B(ε)#br#其中,Y,g,A,B都是n维向量,F(t,Y,ε)是n×n阶对角短阵,Y',Y"是关于变量t的导数。     

TTI煤层群、相速度分析

以各向异性介质弹性矩阵为理论基础，结合TTI介质群、相速度相关公式，设计含有倾斜对称轴的横向各向同性煤层模型，通过模型试算，得到以下结论：随着各向异性参数ε、δ、γ变化，TTI型煤层相速度变化较为平缓，群速度变化较为剧烈，因此群速度决定着各向异性介质波场形状；在一定范围内，qP波的群、相速度随ε呈正相关变化；qSV波的群、相速度随δ呈负相关变化；qSH波的群、相速度只与各向异性参数γ有关，随γ呈正相关变化.     

纳米压痕条件下 MgB2 超导块材的压入力学行为研究

本文采用纳米压痕技术对固相烧结法制备的 MgB2 超导块材进行压入力学实验, 对不同压深的载荷-位移曲线和纳米压痕数据的再现性进行了分析, 实验数据使用 Oliver-Pharr 方法计算得出 MgB2 的硬度值, 借助经验方程拟合纳米压痕蠕变曲线求得蠕变速率敏感指数(m ) . 结果表明, 微观结构不均匀性会对材料在压头压入过程中抵抗外力作用时产生影响, 使压痕数据再现性变差; MgB2 的硬度表现出尺寸效应, 即随着压入深度的增加硬度逐渐下降;m 值随压入深度增加而增加是位错滑移速度加快的结果.     

铀的结构相变及力学性能的第一性原理计算

基于密度泛函理论, 分别计算了α, γ铀的晶格常数、平衡态体积、体弹模量及其导数等, 与实验和其他第一性原理计算结果符合较好; 并根据焓-压强曲线得到了两相的相变压强～111GPa. 通过体心立方结构理想拉伸强度的计算, 分析其在极端加载条件下的结构行为. 另外, 计算了小应变情况下U-Nb (6.25at.%) 的能量-应变关系, 发现对应于剪切模量c’的应变会使得该结构的能量降低, 揭示了该结构的力学不稳定性. 关键词： 铀 相变 理想强度 结构稳定性     

Effects of pressure on structural,electronic, and mechanical properties of α,β,and γ uranium

The first-principles methods have been employed to calculate the structural, electronic, and mechanical properties of the α, β, and γ phases of uranium under pressure up to 100 GPa. The electronic structure has been viewed in forms of density of states and band structure. The mechanical stability of metal U in the α, β, and γ phases have been examined.The independent elastic constants, polycrystalline elastic moduli, as well as Poisson's ratio have been obtained. Upon compression, the elastic constants, elastic moduli, elastic wave velocities, and Debye temperature of α phase are enhanced pronouncedly. The value of B/G illustrates that α and γ phases are brittle in ground state.     

Structural,elastic, electronic,and thermodynamic properties of MgAgSb investigated by density functional theory

The structural, elastic, electronic, and thermodynamic properties of thermoelectric material Mg Ag Sb in γ, β, α phases are studied with first-principles calculations based on density functional theory. The optimized lattice constants accord well with the experimental data. According to the calculated total energy of the three phases, the phase transition order is determined from α to γ phase with cooling, which is in agreement with the experimental result. The physical properties such as elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor are also discussed and analyzed, which indicates that the three structures are mechanically stable and each has a ductile feature. The Debye temperature is deduced from the elastic properties. The total density of states(TDOS) and partial density of states(PDOS) of the three phases are investigated. The TDOS results show that the γ phase is most stable with a pseudogap near the Fermi level, and the PDOS analysis indicates that the conduction band of the three phases is composed mostly of Mg-3s,Ag-4d, and Sb-5p. In addition, the changes of the free energy, entropy, specific heat, thermal expansion of γ-MgAgSb with temperature are obtained successfully. The obtained results above are important parameters for further experimental and theoretical tuning of doped MgAgSb as a thermoelectric material at high temperature.     

具有Dzyaloshinskii-Moriya相互作用的XY模型的量子相干性

研究了具有Dzyaloshinskii-Moriya(DM)相互作用的一维横场XY自旋链的量子相变和量子相干性.采用约旦-维格纳变换严格求解了哈密顿量,并描绘了体系的关联函数和相图,相图包含反铁磁相、顺磁相和螺旋相.利用相对熵和Jensen-Shannon熵讨论了XY模型的量子相干性.研究发现,相对熵与Jensen-Shannon熵所表现的行为都可以很好地表征该模型的量子相变.非螺旋相中量子相干性不依赖DM相互作用,而在螺旋相DM相互作用对量子相干性有显著影响.此外,指出了在带有DM相互作用的这一类反射对称破缺体系中关联函数计算的常见问题.     

Electrical and dielectric characterization of Au/ZnO/n-Si device depending frequency and voltage

Au/Zn O/n-type Si device is obtained using atomic layer deposition(ALD) for Zn O layer, and some main electrical parameters are investigated, such as surface/interface state(Nss), barrier height(Φb), series resistance(Rs), donor concentration(Nd), and dielectric characterization depending on frequency or voltage. These parameters are acquired by use of impedance spectroscopy measurements at frequencies ranging from 10 k Hz to 1 MHz and the direct current(DC) bias voltages in a range from-2 V to +2 V at room temperature are used. The main electrical parameters and dielectric parameters,such as dielectric constant(ε"), dielectric loss(ε"), loss tangent(tan δ), the real and imaginary parts of electric modulus(M and M), and alternating current(AC) electrical conductivity(σ) are affected by changing voltage and frequency. The characterizations show that some main electrical parameters usually decrease with increasing frequency because charge carriers at surface states have not enough time to fallow an external AC signal at high frequencies, and all dielectric parameters strongly depend on the voltage and frequency especially in the depletion and accumulation regions. Consequently, it can be concluded that interfacial polarization and interface charges can easily follow AC signal at low frequencies.     

双色场诱导气体产生相干可控的四次谐波

利用钛宝石飞秒激光器输出的基频脉冲ω及其倍频脉冲2ω所构成双色场作用空气, 实验中检测到了中心波长处于真空紫外波段的四阶谐波. 在气体未发生电离的情况下, 四次谐波强度对双色场的能力依赖关系显示其产生是参量过程2ω+ω+ω→4ω的贡献. 当气体发生电离, 四次谐波强度与双色场相对相位有关, 可通过双色场相干控制. 实验研究了四次谐波对双色场相位的依赖性以及与太赫兹波的关联性, 其结果与数值模拟结果相符, 分析发现当气体发生电离时四次谐波的产生过程存在太赫兹辐射Ω_THz的参与, 是参量过程2ω+2ω±Ω_THz→4ω和2ω+ω+ω→4ω的共同贡献.     

Evolution of defects and deformation mechanisms in different tensile directions of solidified lamellar Ti-Al alloy

Two-phase γ-TiAl/α₂-Ti₃Al lamellar intermetallics have attracted considerable attention because of their excellent strength and plasticity. However, the exact deformation mechanisms remain to be investigated. In this paper, a solidified lamellar Ti-Al alloy with lamellar orientation at 0°, 17°, and 73° with respect to the loading direction was stretched by utilizing molecular dynamics (MD) simulations. The results show that the mechanical properties of the sample are considerably influenced by solidified defects and tensile directions. The structure deformation and fracture were primarily attributed to an intrinsic stacking fault (ISF) accompanied by the nucleated Shockley dislocation, and the adjacent extrinsic stacking fault (ESF) and ISF formed by solidification tend to form large HCP structures during the tensile process loading at 73°. Moreover, cleavage cracking easily occurs on the γ/α₂ interface under tensile deformation. The fracture loading mechanism at 17° is grain boundary slide whereas, at 73° and 0°, the dislocation piles up to form a dislocation junction.     

γ-and α-Ce phase diagram: First-principle calculation

Controversies about the phase diagram for the isostructural γ ? α phase transition of cerium have long been standing out for several decades. To seek insight into the problems, high-precision equations of state(EOS) for γ-and α-cerium are constructed based on first-principle calculation. Versus previous works, the strong anharmonic effects of ion vibration and the variation of magnetism of γ-cerium are stressed. The new EOS generally agrees well with experimental data regarding thermodynamics, phase diagrams, and phase transitions. However, new EOS predicts that another part of phase boundary in pressure-temperature space may exist except for the commonly known boundary. In addition, the well-known critical point seems to be a critical point for γ-cerium to translate from a stable state to an unstable state.