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| 1 | A machine-learned interatomic potential for silica and its relation to empirical models显示文摘Silica(SiO_(2))is an abundant material with a wide range of applications.Despite much progress,the atomistic modelling of the different forms of silica has remained a challenge.Here we show that by combining density-functional theory at the SCAN functional level with machine-learning-based interatomic potential fitting,a range of condensed phases of silica can be accurately described.We present a Gaussian approximation potential model that achieves high accuracy for the thermodynamic properties of the crystalline phases,and we compare its performance(and performance–cost trade-off)with that of multiple empirically fitted interatomic potentials for silica.We also include amorphous phases,assessing the ability of the potentials to describe structures of melt-quenched glassy silica,their energetic stability,and the high-pressure structural transition to a mainly sixfold-coordinated phase.We suggest that rather than standing on their own,machine-learned potentials for silica may be used in conjunction with suitable empirical models,each having a distinct role and complementing the other,by combining the advantages of the long simulation times afforded by empirical potentials and the near-quantum-mechanical accuracy of machine-learned potentials.This way,our work is expected to advance atomistic simulations of this key material and to benefit further computational studies in the field. | Linus C.Erhard Jochen Rohrer Karsten Albe Volker L.Deringer | 2022 | npj Computational Materials2022，，1： | 3 |
| 2 | Modelling of boron nitride : Atomic scale simulations on thin film growth 显示文摘 | Karsten Albe Wolfhard Moller | 1998 | Computational Materials Science1998，10，： | 1 |
| 3 | First-principles Study of Intrinsic Point Defects in ZnO:Role of Band Structure,Volume Relaxation,and Finite-size Effects显示文摘 | Paul Erhart Karsten Albe Andreas Klein | 2006 | Physical Review B2006，73，20： | 1 |
| 4 | Modelling of boron nitride: Atomic scale simulations on thin film growth 显示文摘 | Karsten Albe Wolfhard MOiler | 1998 | Computational Materials Science1998，10，： | 1 |
| 5 | Towards intermediate-band photovoltaic absorbers:theoretical insights on the incorporation of Ti and Nb in In_(2)S_(3)显示文摘Creation of a partially filled intermediate band in a photovoltaic absorber material is an appealing concept for increasing the quantum efficiency of solar cells.Recently,we showed that formation of a partially filled intermediate band through doping a host semiconductor with a transition metal dopant is hindered by the strongly correlated nature of d-electrons and the antecedent Jahn–Teller distortion,as we have previously reported.In present work,we take a step forward and study the delocalization of a filled(valence-like)intermediate band throughout the lattice:a case study of Ti-and Nb-doped In_(2)S_(3).By means of hybrid density functional calculations,we present extensive analysis on structural properties and interactions leading to electronic characteristics of Ti-and Nb-doped In_(2)S_(3). | Elaheh Ghorbani Daniel Barragan-Yani Karsten Albe | 2020 | npj Computational Materials2020，，1： | 0 |
| 6 | Tailoring magnetic hysteresis of additive manufactured Fe-Ni permalloy via multiphysics-multiscale simulations of process-property relationships显示文摘Designing the microstructure of Fe-Ni permalloy produced by additive manufacturing(AM)opens new avenues to tailor its magnetic properties.Yet,AM-produced parts suffer from spatially inhomogeneous thermal-mechanical and magnetic responses,which are less investigated in terms of process modeling and simulations.We present a powder-resolved multiphysics-multiscale simulation scheme for describing magnetic hysteresis in AM-produced material,explicitly considering the coupled thermal-structural evolution with associated thermo-elasto-plastic behaviors and chemical order-disorder transitions.The residual stress is identified as the key thread in connecting the physical processes and phenomena across scales.By employing this scheme,we investigate the dependence of the fusion zone size,the residual stress and plastic strain,and the magnetic hysteresis of AM-produced Fe_(21.5)Ni_(78.5) on beam power and scan speed.Simulation results also suggest a phenomenological relation between magnetic coercivity and average residual stress,which can guide the magnetic hysteresis design of soft magnetic materials by choosing appropriate processing parameters. | Yangyiwei Yang Timileyin David Oyedeji Xiandong Zhou Karsten Albe Bai-Xiang Xu | 2023 | npj Computational Materials2023，，1： | 0 |
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