【摘 要】
：
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy sur-face (PES) is the philosopher's stone for
【机 构】
：
Songshan Lake Materials Laboratory,Dongguan 523808,China;Institute of Physics,Chinese Academy of Sci
论文部分内容阅读
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy sur-face (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation.This has been particularly challenging for multi-component alloy systems due to the complex and non-linear nature of the associated PES.In this work,we develop an accurate PES model for the Al-Cu-Mg system by employing deep potential (DP),a neural network based representation of the PES,and DP generator (DP-GEN),a concurrent-learning scheme that generates a compact set of ab initio data for training.The resulting DP model gives predictions consistent with first-principles calculations for various binary and ternary systems on their fundamental energetic and mechanical properties,including formation energy,equilibrium volume,equation of state,interstitial energy,vacancy and surface formation energy,as well as elastic moduli.Extensive benchmark shows that the DP model is ready and will be useful for atomistic modeling of the Al-Cu-Mg system within the full range of concentration.
其他文献
Non-Hermitian systems have observed numerous novel phenomena and might lead to various applications.Unlike standard quantum physics,the conservation of energy g
To improve the signal to noise ratio (SNR) and the short-term stability of cesium atomic fountain clocks,the work of two-laser optical pumping is presented theo
Concentrated solid-solution alloys (CSAs) have demonstrated promising irradiation resistance depending on their compositions.Under irradiation,various defects c
Nanographenes (NGs) can be embedded with predesigned dopants or nonhexagonal rings to tailor the electronic properties and provide ideal platforms to study the
The lack of the long-range order in the atomic structure challenges the identification of the structural defects,akin to dislocations in crystals,which are resp
The 795 nm distributed feedback lasers have great application in pumping the Rb D1 transition.In this paper,in order to realize specific 795 nm lasing,we design
To study the incentive mechanisms of cooperation,we propose a preference rewarding mechanism in the spatial pris-oner's dilemma game,which simultaneously consid
Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,opto-electronic,and energy storage devices because of
SIMP steel is newly developed fully martensitic steel for lead-cooled fast reactors and accelerator-driven systems.It is important to evaluate its radiation res
We explore the robustness of a network against failures of vertices or edges where a fraction f of vertices is removed and an overload model based on betweennes