HfSe2 monolayer stability tuning by strain and charge doping

Strain and charge doping are the effective ways to modulate the electronic and phonon properties of materials. The effects of biaxial tensile strains and charge dopings on the stabilities of HfSe₂ monolayer have been systematically investigated using first-principles methods. Its two-dimensional Young's modulus is only 65.4 N/m, and it is easy to be stretched. When the tensile strain is applied on HfSe₂ monolayer, two of its phonon modes soften with one frequency decreasing to zero at critical strain. Our results show that electron and hole dopings could suppress the softening of phonon modes, and significantly enhance the ideal strength by 28% and 36%, respectively. The calculations for electronic structures and phonon dispersions provide the theoretical references for future nano-device designing.     

双涂层光纤应变传感器的理论与实验研究

对带有聚合物涂敷层和缓冲层的光纤应变传感器的力学特性进行了研究,建立了双涂层光纤与基体材料相互作用的线弹性理论模型.理论研究表明：在小半径近似条件下,双涂层光纤的力学传递特性决定于涂覆层和缓冲层的弹性模量的相对值;当缓冲层的弹性模量远大于涂覆层时,其作用可忽略.实验中,将光纤传感器埋入基体材料内部,利用白光干涉应变测量方法,对平均应变传递系数进行了实验研究.实验结果与理论仿真具有较好的一致性.     

荧光光纤光栅传感特性的实验研究

在载氢掺铒光纤上写入Bragg光纤光栅,得到新型光子学器件-荧光光纤光栅.分别对其Bragg波长（λB）及荧光寿命（τ）的温度（T）及应变（ε）响应特性进行了实验研究,并且给出了λB和τ分别关于（T,ε）的拟合方程.实验结果表明：荧光光纤光栅的λB对T和ε的响应具备一般Bragg光纤光栅的优良特性,测得温度灵敏度为11.1pm /℃,应变灵敏度为1.19pm/με;而且τ对T和ε的响应也具有良好的线性关系,温度灵敏度为0.59 μs/℃,应变灵敏度为6.16 ns/με.实验结论为解决温度应力交叉敏感、实现温度应力的同时监测提供一条新颖的途径.     

Physics-based plasticity model incorporating microstructure changes for severe plastic deformation

During machining processes, materials undergo severe deformations that lead to different behavior than in the case of slow deformation. The microstructure changes, as a consequence, affect the materials properties and therefore influence the functionality of the component. Developing material models capable of capturing such changes is therefore critical to better understand the interaction process–materials. In this paper, we introduce a new physics model associating Mechanical Threshold Stress (MTS) with Dislocation Density (DD) models. The modeling and the experimental results of a series of large strain experiments on polycrystalline copper (OFHC) involving sequences of shear deformation and strain rate (varying from quasi-static to dynamic) are very similar to those observed in processes such as machining. The Kocks–Mecking model, using the mechanical threshold stress as an internal state variable, correlates well with experimental results and strain rate jump experiments. This model was compared to the well-known Johnson–Cook model that showed some shortcomings in capturing the stain jump. The results show a high effect of rate sensitivity of strain hardening at large strains. Coupling the mechanical threshold stress dislocation density (MTS–DD), material models were implemented in the Abaqus/Explicit FE code. The model shows potentialities in predicting an increase in dislocation density and a reduction in cell size. It could ideally be used in the modeling of machining processes.     

EXPERIMENTAL RESEARCH ON FAILURE AND ENERGY DISSIPATION CHRACTERISTICS OF THE SANDSTONE1)

通过三轴卸荷试验,探究了不同路径下卸荷速率对砂岩力学特性及破坏过程中的能量耗散的影响。试验结果表明在全过程应力-应变曲线的弹性阶段,轴向变形起主导作用,弹塑性阶段,环向应变的增加值大于轴向应变增加值。在围压卸荷阶段,卸荷速率越小,卸荷阶段的应变折合柔度越大,此时岩样的变形不充分,呈现明显的脆性破坏。恒主应力差路径下的耗散能大于恒轴压路径下的耗散能的35%,卸荷速率越大,岩样的弹性应变能越小。     

CO2在Cu表面还原成碳氢化合物的DFT计算研究

应用密度泛函理论（DFT）反应能计算及最小能量路径分析研究了CO2在气相和电化学环境中于Cu(111)单晶表面的还原过程。气相中,CO2还原为碳氢化合物的反应路径可能为：CO2(g) + H* → COOH* → (CO +OH)* → CHO*;CHO + H* → CH2O* → (CH2 + O)*;CH2* + 2H* → CH4或2CH2* → C2H4。整个反应由CO2(g) + H* → COOH* → (CO +OH)*,(CO + H)* → CHO*和CH2O* → (CH2 + O)*等几个步骤联合控制。在-0.50V (vs RHE) 以正的电势下,CO2在Cu(111)表面电化学还原主要形成HCOO-和CO吸附物;随着电势逐渐负移,CO2加氢解离形成CO的反应越来越容易,CO成为主要产物;随电势进一步变负,形成碳氢化合物的趋势逐渐变强。与CO2的气相化学还原不同的是,电化学环境下CO质子化形成的CHO中间体倾向于解离形成CH,而在气相中CHO中间体则倾向于进一步质子化形成CH2O中间体。     

基于二维材料WX_2构建的范德华异质结的结构和性质及应变效应的理论研究

二维材料过渡金属硫属化物(TMDs),因其优越的物理化学特性及其在光电子器件、光催化等领域的潜在应用价值,得到了人们的广泛关注。基于TMDs材料可以构建具有不同性能的范德华(vdW)异质结,但构建的异质结由于其固有的能带带隙大小限制了其在全光谱上的响应,因而对其能带带隙调控变得十分重要。本文基于第一性原理方法系统地研究了WX_2 (X=S, Se, Te)从单层到体相的结构和性质,以及由此组装的vdW异质结构WS_2/WSe_2、WS_2/WTe_2和WSe_2/WTe_2的结构和性质以及应力应变对异质结构的能带带隙的影响。结果表明:结合HSE06泛函和自旋轨道耦合(SOC)效应的计算方案可以精确描述WX_2体系;异质结构WS_2/WSe_2,WS_2/WTe_2和WSe_2/WTe_2呈现type-II能带分类;在施加单轴或双轴的应力应变后,能带带隙大小发生相应改变,当晶格形变大于4%后,异质结构由半导体特性变成具有金属性。这些研究为光电子器件的设计提供了重要的指导意义。     

基于应变片的自由活塞斯特林制冷机位移测试研究

压缩活塞与排出器的位移大小及相位差对自由活塞斯特林制冷机的制冷性能具有极其重要的影响。文中通过对目前各种位移测试方法优缺点分析,结合自由活塞式斯特林制冷机自身特点,提出了采用应变片响应涡旋柔性弹簧形变来测量活塞和排出器位移的新方法。通过分析、设计和标定,建立了一套基于应变片的自由活塞斯特林制冷机位移测量系统。实验测试结果表明,该位移测量系统是可靠的,具有体积小、投资省等优点,且不需要特别的安装空间。     

高聚物PMMA的受力变形行为与粘弹－塑性本构理论模型

对高聚物ＰＭＭＡ实验测定了不同（Ｔ，ε）的单轴加卸载循环的应力－应变曲线。讨论了应力促进热激活塑性变形的活化粘壶理论和塑性变形的发展规律。提出由ＳＬＳ或ＭＳ与活化粘壶作串联耦合的粘弹－塑性本构理论模型，给出了微分和积分形式的本构方程组，用于拟合求解加卸载循环的应力－应变曲线，获得良好吻合的结果。详细讨论了ＰＭＭＡ在加载过程中的受力变形行为，包括起始加载的粘弹性变形，ε＿ｖ和ε＿ｐ的互相挤占，屈服点，以及屈服后应变软化和硬化的抗衡过程。对应变软化－硬化效应提出一种新的起因于粘弹变形内禀滞后效应的理论解释，并定名为粘弹软化－强化效应。对所包含的粘弹变形成分，从Ｅ＿ｖ的移位因子和归一化应力－应变主曲线两方面，讨论了可能存在的率温等效关系。     

Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths

Special properties of the Riemannian metric for energy hypersurfaces, defined within the framework of the Born-Oppenheimer approximation, are utilized in devising a partitioning scheme for domains of nuclear coordinates. The chemically important coordinate domains are distinguished from domains of lesser importance by their curvature properties. Conditions are derived for the stability of minimum energy reaction paths, and the effects of instability regions are investigated. Instability domains along minimum energy paths may allow small vibrational perturbations to alter the outcome of the chemical reaction.