Unraveling Crystallization Mechanisms and Electronic Structure of Phase-Change Materials by Large-Scale Ab Initio Simulations.

Ge-Sb-Te ("GST") alloys are leading phase-change materials for digital memories and neuro-inspired computing. Upon fast crystallization, these materials form rocksalt-like phases with large structural and vacancy disorder, leading to an insulating phase at low temperature. Here, a comprehensive description of crystallization, structural disorder, and electronic properties of GeSb2 Te4 based on realistic, quantum-mechanically based ("ab initio") computer simulations with system sizes of more than 1000 atoms is provided. It is shown how an analysis of the crystallization mechanism based on the smooth overlap of atomic positions kernel reveals the evolution of both geometrical and chemical order. The connection between structural and electronic properties of the disordered, as-crystallized models, which are relevant to the transport properties of GST, is then studied. Furthermore, it is shown how antisite defects and extended Sb-rich motifs can lead to Anderson localization in the conduction band. Beyond memory applications, these findings are therefore more generally relevant to disordered rocksalt-like chalcogenides that exhibit self-doping, since they can explain the origin of Anderson insulating behavior in both p- and n-doped chalcogenide materials.

A dynamic model of the Coronavirus Disease 2019 outbreak to analyze the effectiveness of control measures.

ABSTRACT: The World Health Organization (WHO) classified the spread of COVID-19 (Coronavirus Disease 2019) as a global pandemic in March. Scholars predict that the pandemic will continue into the coming winter and will become a seasonal epidemic in the following year. Therefore, the identification of effective control measures becomes extremely important. Although many reports have been published since the COVID-19 outbreak, no studies have identified the relative effectiveness of a combination of control measures implemented in Wuhan and other areas in China. To this end, a retrospective analysis by the collection and modeling of an unprecedented number of epidemiology records in China of the early stage of the outbreaks can be valuable.In this study, we developed a new dynamic model to describe the spread of COVID-19 and to quantify the effectiveness of control measures. The transmission rate, daily close contacts, and the average time from onset to isolation were identified as crucial factors in viral spreading. Moreover, the capacity of a local health-care system is identified as a threshold to control an outbreak in its early stage. We took these factors as controlling parameters in our model. The parameters are estimated based on epidemiological reports from national and local Center for Disease Control (CDCs).A retrospective simulation showed the effectiveness of combinations of 4 major control measures implemented in Wuhan: hospital isolation, social distancing, self-protection by wearing masks, and extensive medical testing. Further analysis indicated critical intervention conditions and times required to control an outbreak in the early stage. Our simulations showed that South Korea has kept the spread of COVID-19 at a low level through extensive medical testing. Furthermore, a predictive simulation for Italy indicated that Italy would contain the outbreak in late May under strict social distancing.In our general analysis, no single measure could contain a COVID-19 outbreak once a health-care system is overloaded. Extensive medical testing could keep viral spreading at a low level. Wearing masks functions as favorably as social distancing but with much lower socioeconomic costs.

Materials Screening for Disorder-Controlled Chalcogenide Crystals for Phase-Change Memory Applications.

Tailoring the degree of disorder in chalcogenide phase-change materials (PCMs) plays an essential role in nonvolatile memory devices and neuro-inspired computing. Upon rapid crystallization from the amorphous phase, the flagship Ge-Sb-Te PCMs form metastable rocksalt-like structures with an unconventionally high concentration of vacancies, which results in disordered crystals exhibiting Anderson-insulating transport behavior. Here, ab initio simulations and transport experiments are combined to extend these concepts to the parent compound of Ge-Sb-Te alloys, viz., binary Sb2 Te3 , in the metastable rocksalt-type modification. Then a systematic computational screening over a wide range of homologous, binary and ternary chalcogenides, elucidating the critical factors that affect the stability of the rocksalt structure is carried out. The findings vastly expand the family of disorder-controlled main-group chalcogenides toward many more compositions with a tunable bandgap size for demanding phase-change applications, as well as a varying strength of spin-orbit interaction for the exploration of potential topological Anderson insulators.

Effects of Filler⁻Bitumen Ratio and Mineral Filler Characteristics on the Low-Temperature Performance of Bitumen Mastics.

This study analyzed the effects of the filler⁻bitumen interaction of the content and the meso powder characteristics of the mineral filler on the low-temperature performance of bitumen mastics. Control strategies for the mineral filler content (filler⁻bitumen ratio (RFB)) were also determined. Panjin #90 bitumen and styrene⁻butadiene⁻styrene polymer-modified bitumen were used in the experiment. Four kinds of limestone powder were used, all of which satisfy the Chinese standard for powder particle size but exhibit different meso characteristics. Each kind of limestone powder was used to prepare bitumen mastic samples under five different RFBs. The meso voids in the unit mass (Vg) of the four kinds of mineral filler were tested on the basis of the principle of the Rigden void ratio. The fixed bitumen⁻free bitumen ratio in the bitumen mastic samples was determined using Vg, bitumen density, and RFB. The low-temperature cohesive strength of the bitumen mastics was used as the control index for critical failure, whereas variation rates of bending creep stiffness at low temperature were used as the control index for fatigue failure. Results showed that the effects of the filler⁻bitumen interaction of the content and the meso characteristics of the mineral filler are significant and such effects are determined by the fixed bitumen⁻free bitumen ratio. The optimal fixed bitumen⁻free bitumen ratio in the bitumen mastics under two low-temperature conditions (−30 °C and −10 °C) can be determined on the basis of the influence of the fixed bitumen⁻free bitumen ratio on the critical and the failure control indices. Moreover, RFB can be obtained through reverse calculation. The mineral filler content can therefore be precisely controlled, which is crucial for the rational use of mineral filler and for the improvement of the pavement performance of bitumen mastics at low temperatures.

A Review on Disorder-Driven Metal-Insulator Transition in Crystalline Vacancy-Rich GeSbTe Phase-Change Materials.

Metal-insulator transition (MIT) is one of the most essential topics in condensed matter physics and materials science. The accompanied drastic change in electrical resistance can be exploited in electronic devices, such as data storage and memory technology. It is generally accepted that the underlying mechanism of most MITs is an interplay of electron correlation effects (Mott type) and disorder effects (Anderson type), and to disentangle the two effects is difficult. Recent progress on the crystalline Ge1Sb2Te4 (GST) compound provides compelling evidence for a disorder-driven MIT. In this work, we discuss the presence of strong disorder in GST, and elucidate its effects on electron localization and transport properties. We also show how the degree of disorder in GST can be reduced via thermal annealing, triggering a disorder-driven metal-insulator transition. The resistance switching by disorder tuning in crystalline GST may enable novel multilevel data storage devices.