高温养护对炉底灰胶凝体系强度及水化产物的影响

为实现炉底灰在大体积混凝土工程中的资源化利用,结合净浆强度测定、X射线衍射、红外光谱及扫描电镜等手段,研究了高温养护对不同龄期炉底灰胶凝体系强度及水化产物的影响,结果表明:炉底灰胶凝体系水化产物主要为羟钙石,红辉沸石,文石以及C-S-H凝胶,高温养护促进了胶凝体系中硅酸钙的水化,生成更多的羟钙石和C-S-H凝胶,提高了试样早期强度;养护后期,胶凝体系水化速率及强度增长速率减小,羟钙石参与碱激发反应被消耗,C-S-H凝胶聚合度降低.高温养护下,胶凝试样的早期微观形貌以密实的网状C-S-H凝胶为主,随着龄期的增长,C-S-H凝胶结构更加致密,包裹于凝胶中的羟钙石在高温作用下产生微裂隙,阻碍了试样强度的发展.     

The Electronic and Optical Properties of Vertically Stacked GaN-WS2 Heterostructure

The electronic structure and optical property of stacked GaN-WS₂ heterostructure are explored with HSE06 calculation based on density functional theory.The direct band gap of GaN-WS₂ heterostructure is 1.993 eV,which is obviously a type-II band alignment semiconductor.Furthermore,the optical property of GaN-WS₂ heterostructure such as absorption coefficient is analyzed.These new findings enable GaN-WS₂ heterostructure to be promising candidates for pho...     

飞秒脉冲强激光加载下团簇(SiO_2)_n(n=6,14)损伤动力学过程研究

在超快强激光应用中,尤其是激光聚变研究,SiO2作为光学元件的主要成分,而光学元件是由无定型二氧化硅组成的,基于无定型二氧化硅结构的复杂性,在理论研究中常常用团簇结构代替无定型结构,而且光学元件在损伤过程中往往会产生各种各样的二氧化硅团簇。因此,基于含时密度泛函理论研究激光脉冲与团簇(SiO2)n(n=6,14)相互作用对二氧化硅玻璃的损伤动力学过程的研究具有很好的应用价值。研究表明,当脉冲激光作用在团簇时,Si—O键长被拉长,激光削弱了Si—O共价键强度,Si—O键逐渐断裂,最终导致整个团簇(SiO2)n结构坍塌而破坏;随激光强度增加,Si—O键首先被破坏的时间缩短;同时飞秒激光诱导电荷密度变化,与飞秒激光脉冲衰退的痕迹一致。     

Phase transition and elastic properties of NbN under hydrostatic pressure

First-principles pseudopotential calculations are performed to investigate the phase transition and elastic properties of niobium nitrides(NbN). The lattice parameters ao and c0/a0, elastic constants C ij, bulk modulus B0, and the pressure derivative of bulk modulus B0 ′ are calculated. The results are in good agreement with numerous experimental and theoretical data. The enthalpy calculations predict that NbN undergoes phase transition from NaCl-type to NiAs-type structure at 13.4 GPa with a volume collapse of about 4.0% and from AsNi-type to CW-type structure at 26.5 GPa with a volume collapse of about 7.0%. Among the four types of structures, CW-type is the most stable structure. The elastic properties are analyzed on the basis of the calculated elastic constants. Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail. The longitudinal and shear-wave velocities, V P, V S and V m increase with increasing pressure, respectively. The Debye temperature Θ D increases monotonically with increasing pressure except for NiAs-type structure. Both the longitudinal velocity and the shear-wave velocity increase with pressure for wave vector along all the propagation directions, except for V TA([100]) and V TA[001]([110]) with NaCl structure and V TA[010]([100]) with the other three types of structures.