Abstract null null The focus of goal-oriented materials design is to find the necessary chemistry/processing conditions to achieve the desired properties. In this setting, a material’s microstructure is either only used to carry out multiscale simulations to establish an invertible quantitative process-structure-property (PSP) relationship, or to rationalize a posteriori the underlying microstructural features responsible for the properties achieved. The materials design process itself, however,...
Abstract null null Subtle differences among additive manufacturing (AM) processing parameters lead to variations in pore networks and complicate the prediction of void-sensitive mechanical behaviors, including location of fracture. The current work expands upon a recently developed pore metric, the void descriptor function (VDF), by accounting for interactions among neighboring pores and stress concentrations induced by non-spherical pores or voids. The modified VDF is evaluated against 120 comp...
#2Maciej Łuszczek(Gdańsk University of Technology)H-Index: 6
Last. Łukasz Gondek(AGH UST: AGH University of Science and Technology)H-Index: 12
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Abstract null null Recently, substantial attention is given to the bismuth-based perovskites for variety of electronic applications. The perovskites are used for quantum dots displays (QLED), photovoltaic systems and superconducting (HTS) devices. In this paper comprehensive studies of BaxK1‒xBi1‒yREyO3 bismuth perovskites (REBKBO, RE = Y, La or Pr) are reported. Apart from structural anomalous behavior at low temperatures, the electronic properties of the REBKBO can be easily tailored by doping...
Abstract null null Trapped by time-consuming traditional trial-and-error methods and vast untapped composition space, efficiently discovering novel high entropy alloys (HEAs) with exceptional performance remains a great challenge. Herein, we present a machine learning-based alloy design system (MADS) to facilitate the rational design of HEAs with enhanced hardness. Initially, a hardness database was constructed, and then the key features affecting the hardness of HEAs were screened out by perfor...
Last. Tiebang Zhang(NPU: Northwestern Polytechnical University)H-Index: 22
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Abstract null null Due to the lack of independent slip systems and the difficulty in mechanical twinning, D019 ordered α2-Ti3Al phase is known to be of substantial mechanical anisotropy, which partly accounts for the low ductility of two-phase (α2+γ) TiAl alloys. However, recent studies have shown that in Al-rich α2 phase compression deformation twins can be activated, which could be beneficial for the ductility of the alloys. In the present study, for the first time, we have revealed a novel in...
Abstract null null Over the past decade, a new class of unconventional alloys, where several constitutive elements are presented in close to equal concentrations, is considered as promising structural materials in many applications. Properties and behavior of many concentrated solid solution alloys (CSSAs) under different conditions, including mechanical loading, differs from that of conventional alloys and has been the subject of intensive studies by different techniques. A key feature of these...
Last. Mathieu Bauchy(UCLA: University of California, Los Angeles)H-Index: 38
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Abstract null null The addition of MgO to aluminosilicate glasses usually leads to significant changes for many macroscopic properties. The underlying microscopic structure origin of this effect, however, remains elusive. We herein conduct systematic studies to reveal the structural role of MgO in sodium aluminosilicate glasses over a wide composition range from peralkaline to peraluminous using molecular dynamics simulations. Our results provide pieces of evidence to show that MgO plays a dual ...
#1Donghyun Lee(PNU: Pusan National University)H-Index: 9
#2Geun Taek Yu(PNU: Pusan National University)H-Index: 1
Last. Min Hyuk Park(PNU: Pusan National University)H-Index: 36
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Abstract null null The ferroelectricity in fluorite-structured ferroelectrics such as HfO2 and ZrO2 has attracted increasing interest in both academia and industry. Although the polarization switching kinetics is one of the research topics which critically requires further study for the novel ferroelectric material, various factors affecting the polarization switching kinetics have not been rarely examined to date. Especially in atomic-layer-deposited films, the defects including residual impuri...
Last. Xun-Li Wang(City University of Hong Kong)H-Index: 48
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Abstract null null Phase evolution of CoCrFeNiMo0.3 high entropy alloy (HEA) under different annealing temperatures was investigated by means of ultra-small-angle neutron scattering (USANS), X-ray diffraction (XRD), and scanning electron microscopy (SEM). For the as-cast CoCrFeNiMo0.3 alloy, a dendritic structure consisting of mainly face-centered cubic (FCC) solid solution matrix and small amount of micro-sized σ precipitates was observed. Upon isothermal annealing, secondary phase precipitatio...
#1Y. Cui(UIUC: University of Illinois Urbana-Champaign)
#1Yue Cui(UIUC: University of Illinois Urbana-Champaign)H-Index: 3
Last. H.B. Chew(UIUC: University of Illinois Urbana-Champaign)
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Abstract null null The atomistic stress state along a grain boundary can be treated as a representation of the Cauchy stress tensor for the calculation of continuum traction fields, which ultimately governs the ability of grain boundaries to generate, absorb, or transmit dislocations. Such quantitative grain boundary descriptors are mostly confined to molecular dynamics (MD) simulations, where the notion of atomistic stress can be defined through virial theorem. Here, we use artificial neural ne...
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