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Phase-change memory (PCM) material is the promising material system for nonvolatile-memory technology. Performance optimization of PCM device urgently requires the deeper clarification of its material “Gene”. In this study, through first-principles calculations, p-orbital-aligned atom chains are identified to play important roles in governing optoelectronic reflectivity in amorphous Ge2Sb2Te5. These atom chains make the electronic state of the amorphous Ge2Sb2Te5 hold strong electron-polarized components, thereby governing the optical property. The present study offers a new understanding of “Gene” for PCM materials which benefit the material design and the performance improvement of PCM devices.

GeSbTe alloys have the ability of rapidly transforming between amorphous and crystalline phases. Therefore, they can be used in the non-volatile phase change memory. Recently, a vacancy-ordered cubic Ge 2 Sb 2 Te 5 ( VOC GST) phase change material where the vacancies are highly ordered in the (111) plane, has been experimentally demonstrated by STEM. However, studies are mainly on the structural characterization, rather than on the phase change behavior and possible applications of the VOC GST. Here, using first-principles molecular dynamic simulations, we study the melt-quenched amorphization process and its possible applications. We find that the VOC GST exhibits a quasi-two-dimensional amorphization process that is triggered by the diffusion of Ge atoms but not others. A partial amorphous ( P-amor ) phase is obtained, which can act as an intermediate state between the pure amorphous and pure crystalline phases for possible ternary-state data storage.

Ge 1 Cu 2 Te 3 is an important candidate for high-temperature phase change memory due to the fine amorphous stability. Yet, the basic bonding chemistry for its high-temperature application is still not completely clear. In this work, a new bonding mechanism for its amorphous and crystalline phases is proposed and demonstrated by first-principles calculations. Compared to the tetrahedral environment distributed evenly in crystalline form, Cu atoms in the amorphous state tend to be accumulated as trigonal clusters. For the crystalline phase, a bonding configuration of nonequivalent sp 3 hybridization with Te lone-pair electrons is proposed without Cu d electron participation. In the amorphous phase, however, a significant bonding reconfiguration of Cu d electrons occurs due to the isolation of the Te lone-pair electrons. Therefore, the notable contrast in the Cu atomic and electronic structures between the crystalline and amorphous phases results in an obvious phase transition barrier for high-temperature storage. The mechanism presented in this study serves as a reference for other transition-metal alloyed phase-change materials.

A finite element model is developed to simulate three-way coupling of thermal, electrical and mechanical behavior of electric current-activated sintering. In addition to the direct simulation of the evolution of electrical potential and temperature in the system, the model is capable of simultaneously calculating the displacement fields and the stress distributions. Experimentally measured temperatures are found to be in excellent agreement with simulations. The displacement and stress distributions were found to depend on the material properties. In the copper system, owing to its large thermal expansion, the steady-state vertical stress has a gradient of 33% across the sample at a 1000 A current input (∼700 °C); the radial and angular stresses are significant and have larger gradients. The maximum shear stress analysis indicates high stress concentrations at the surfaces at the ends of plungers that are in contact with the spacers.