相关论文: Medium-range structural order in amorphous arsenic
We investigate the quality of structural models generated by the Reverse Monte Carlo (RMC) method in a typical application to amorphous systems. To this end we calculate surrogate diffraction data from a Li2O-SiO2 molecular dynamics (MD)…
We study propagating mode-I fracture in two dimensional amorphous materials using atomistic simulations. We used the continuous random network (CRN) model of an amorphous material, creating samples using a two dimensional analogue of the…
Understanding atomic structures is crucial, yet amorphous materials remain challenging due to their irregular and non-periodic nature. The Wavelet Transform Radial Distribution Function (WT-RDF) offers a physics-based framework for…
Pressure induced structural modifications in vitreous Ge$_{x}$Se$_{100-x}$ (where 10 $\leq$ x $\leq$ 25)are investigated using X-ray absorption spectroscopy (XAS) along with supplementary X-ray diffraction (XRD) experiments and ab initio…
Al2O3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. Al2O3 films deposited on semiconductors usually exhibit amorphous due to lattice mismatch. Compared to two-dimensional graphene, MoS2 is a typical…
It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotation-variant local structure representation that enables different predictions for different…
The equilibrium short-range order (SRO) in Cu-Pd alloys is studied theoretically. The evolution of the Fermi surface-related splitting of the (110) diffuse intensity peak with changing temperature is examined. The results are compared with…
The structure of the interaction Hamiltonian in the first order $S-$matrix element of a Dirac particle in an Aharonov-Bohm (AB) field is analyzed and shown to have interesting algebraic properties. It is demonstrated that as a consequence…
We performed resonant and nonresonant x-ray diffraction studies of a Nd0.5Sr0.5MnO3 thin film that exhibits a clear first-order transition. Lattice parameters vary drastically at the metal-insulator transition at 170K (=T_MI), and…
This work demonstrates the multifaceted dynamic motion and three-dimensional (3D) spatial manipulation of organic micro ring resonators (MRRs). The MRRs are fabricated via surface-tension-assisted self-assembly of…
We report for the first time the magnetic structure of the high entropy oxide $(Mg_{0.2}Co_{0.2}Ni_{0.2}Cu_{0.2}Zn_{0.2})O$ using neutron powder diffraction. This material exhibits a sluggish magnetic transition but possesses a long-range…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural…
Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space.…
The dependence of the nuclear level density on intrinsic deformation is an important input to dynamical nuclear processes such as fission. Auxiliary-field Monte Carlo (AFMC) method is a powerful method for computing nuclear level densities.…
Combining infrared reflectivity, transport, susceptibility and several diffraction techniques, we find compelling evidence that CaCrO3 is a rare case of a metallic and antiferromagnetic transition-metal oxide with a three-dimensional…
Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic…
A mesoscopic model for shear plasticity of amorphous materials in two dimensions is introduced, and studied through numerical simulations in order to elucidate the macroscopic (large scale) mechanical behavior. Plastic deformation is…
Medium- and high-entropy alloys (M/HEAs) mix multiple principal elements with near-equiatomic composition and represent a paradigm-shift strategy for designing new materials for metallurgy, catalysis, and other fields. One of the core…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…