Integrated Computational Materials Engineering for the Development and Design of High Modulus Al Alloys

Integrated computational materials engineering(ICME)is to integrate multi-scale computational simulations and key experimental methods such as macroscopic,mesoscopic,and microscopic into the whole process of Al alloys design and development,which enables the design and development of Al alloys to upgrade from traditional empirical to the integration of compositionprocess-structure-mechanical property,thus greatly accelerating its development speed and reducing its development cost.This study combines calculation of phase diagram(CALPHAD),Finite element calculations,first principle calculations,and microstructure characterization methods to predict and regulate the formation and structure of composite precipitates from the design of highmodulus Al alloy compositions and optimize the casting process parameters to inhibit the formation of micropore defects in the casting process,and the final tensile strength of Al alloys reaches420 MPa and Young's modulus reaches more than 88 GPa,which achieves the design goal of the high strength and modulus Al alloys,and establishes a new mode of the design and development of the strength/modulus Al alloys.

Physics towards next generation Li secondary batteries materials:A short review from computational materials design perspective

The physics that associated with the performance of lithium secondary batteries(LSB)are reviewed.The key physical problems in LSB include the electronic conduction mechanism,kinetics and thermodynamics of lithium ion migration,electrode/electrolyte surface/interface,structural(phase)and thermodynamics stability of the electrode materials,physics of intercalation and deintercalation.The relationship between the physical/chemical nature of the LSB materials and the batteries performance is summarized and discussed.A general thread of computational materials design for LSB materials is emphasized concerning all the discussed physics problems.In order to fasten the progress of the new materials discovery and design for the next generation LSB,the Materials Genome Initiative(MGI)for LSB materials is a promising strategy and the related requirements are highlighted.

JAMIP:an artificial-intelligence aided data-driven infrastructure for computational materials informatics

Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and design.It exploits the intelligent power of machine learning methods in massive materials data from experiments or simulations to seek new materials,functionality,and principles,etc.Developing specialized facilities to generate,collect,manage,learn,and mine large-scale materials data is crucial to materials informatics.We herein developed an artificial-intelligence-aided data-driven infrastructure named Jilin Artificial-intelligence aided Materials-design Integrated Package(JAMIP),which is an open-source Python framework to meet the research requirements of computational materials informatics.It is integrated by materials production factory,high-throughput first-principles calculations engine,automatic tasks submission and monitoring progress,data extraction,management and storage system,and artificial intelligence machine learning based data mining functions.We have integrated specific features such as an inorganic crystal structure prototype database to facilitate high-throughput calculations and essential modules associated with machine learning studies of functional materials.We demonstrated how our developed code is useful in exploring materials informatics of optoelectronic semiconductors by taking halide perovskites as typical case.By obeying the principles of automation,extensibility,reliability,and intelligence,the JAMIP code is a promisingly powerful tool contributing to the fast-growing field of computational materials informatics.

Editorial: Computational mechanics of granular materials

Most of granular materials are highly heteroge- neous, composed of voids and particles with different sizes and shapes. Geological matter, soil and clay in nature, geo-structure, concrete, etc. are practical ex- amples among them. From the microscopic view, a lo- cal region in the medium is occupied by particles with small but finite sizes and granular material is naturally modeled as an assembly of discrete particles in contacts On the other hand, the local region is identified with a material point in the overall structure and this discon- tinuous medium can then be represented by an effective continuum on the macroscopic level

Prediction of the thermal conductivity of Mg–Al–La alloys by CALPHAD method

Mg-Al alloys have excellent strength and ductility but relatively low thermal conductivity due to Al addition.The accurate prediction of thermal conductivity is a prerequisite for designing Mg-Al alloys with high thermal conductivity.Thus,databases for predicting temperature-and composition-dependent thermal conductivities must be established.In this study,Mg-Al-La alloys with different contents of Al2La,Al3La,and Al11La3phases and solid solubility of Al in the α-Mg phase were designed.The influence of the second phase(s) and Al solid solubility on thermal conductivity was investigated.Experimental results revealed a second phase transformation from Al_(2)La to Al_(3)La and further to Al_(11)La_(3)with the increasing Al content at a constant La amount.The degree of the negative effect of the second phase(s) on thermal diffusivity followed the sequence of Al2La>Al3La>Al_(11)La_(3).Compared with the second phase,an increase in the solid solubility of Al in α-Mg remarkably reduced the thermal conductivity.On the basis of the experimental data,a database of the reciprocal thermal diffusivity of the Mg-Al-La system was established by calculation of the phase diagram (CALPHAD)method.With a standard error of±1.2 W/(m·K),the predicted results were in good agreement with the experimental data.The established database can be used to design Mg-Al alloys with high thermal conductivity and provide valuable guidance for expanding their application prospects.

DID Code:A Bridge Connecting the Materials Genome Engineering Database w让h Inheritable Integrated Intelligent Manufacturing

A data identifier(DID)is an essential tag or label in all kinds of databases—particularly those related to integrated computational materials engineering(ICME),inheritable integrated intelligent manufacturing(I3M),and the Industrial Internet ofThings.With the guidance and quick acceleration of the developme nt of advanced materials,as envisioned by official documents worldwide,more investigations are required to construct relative numerical standards for material informatics.This work proposes a universal DID format consisting of a set of build chains,which aligns with the classical form of identifier in both international and national standards,such as ISO/IEC 29168-1:2000,GB/T 27766-2011,GA/T 543.2-2011,GM/T 0006-2012,GJB 7365-2011,SL 325-2014,SL 607-201&WS 363.2-2011,and QX/T 39-2005.Each build chain is made up of capital letters and numbers,with no symbols.Moreover,the total length of each build chain is not restricted,which follows the formation of the Universal Coded Character Set in the international standard of ISO/IEC 10646.Based on these rules,the proposed DID is flexible and convenient for extendi ng and sharing in and between various cloud-based platforms.Accordingly,classical two-dimensional(2D)codes,including the Hanxin Code,Lots Perception Matrix(LP)Code,Quick Response(Q.R)code,Grid Matrix(GM)code,and Data Matrix(DM)Code,can be constructed and precisely recognized and/or decoded by either smart phones or specific machines.By utilizing these 2D codes as the fingerprints of a set of data linked with cloud-based platforms,progress and updates in the composition-processing-structure-property-performance workflow process can be tracked spontaneously,paving a path to accelerate the discovery and manufacture of advanced materials and enhance research productivity,performance,and collaboration.

Computational screening and design of nanoporous membranes for efficient carbon isotope separation

Stable isotopes have been routinely used in chemical sciences,medical treatment and agricultural research.Conventional technologies to produce high-purity isotopes entail lengthy separation processes that often suffer from low selectivity and poor energy efficiency.Recent advances in nanoporous materials open up new opportunities for more efficient isotope enrichment and separation as the pore size and local chemical environment of such materials can be engineered with atomic precision.In this work,we demonstrate the unique capability of nanoporous membranes for the separation of stable carbon isotopes by computational screening a materials database consisting of 12,478 computation-ready,experimental metal-organic frameworks(MOFs).Nanoporous materials with the highest selectivity and membrane performance scores have been identified for separation of^(12)CH_4/^(13)CH_4 at the ambient condition(300 K).Analyzing the structural features and metal sites of the promising MOF candidates offers useful insights into membrane design to further improve the performance.An upper limit of the efficiency has been identified for the separation of^(12)CH_4/^(13)CH_4 with the existing MOFs and those variations by replacement of the metal sites.

Research progress in CALPHAD assisted metal additive manufacturing

Metal additive manufacturing(MAM)technology has experienced rapid development in recent years.As both equipment and materials progress towards increased maturity and commercialization,material metallurgy technology based on high energy sources has become a key factor influencing the future development of MAM.The calculation of phase diagrams(CALPHAD)is an essential method and tool for constructing multi-component phase diagrams by employing experimental phase diagrams and Gibbs free energy models of simple systems.By combining with the element mobility data and non-equilibrium phase transition model,it has been widely used in the analysis of traditional metal materials.The development of CALPHAD application technology for MAM is focused on the compositional design of printable materials,the reduction of metallurgical imperfections,and the control of microstructural attributes.This endeavor carries considerable theoretical and practical significance.This paper summarizes the important achievements of CALPHAD in additive manufacturing(AM)technology in recent years,including material design,process parameter optimization,microstructure evolution simulation,and properties prediction.Finally,the limitations of applying CALPHAD technology to MAM technology are discussed,along with prospective research directions.

Smart Design and Manufacturing the Welded Q350 Steel Frames via Lifecycle Management Strategy of Digital Twin

Artificial intelligent aided design and manufacturing have been recognized as one kind of robust data-driven and data-intensive technologies in the integrated computational material engi-neering(ICME)era.Motivated by the dramatical developments of the services of China Railway High-speed series for more than a decade,it is essential to reveal the foundations of lifecycle man-agement of those trains under environmental conditions.Here,the smart design and manufacturing of welded Q350 steel frames of CR200J series are introduced,presenting the capability and opportu-nity of ICME in weight reduction and lifecycle management at a cost-effective approach.In order to address the required fatigue life time enduring more than 9×10^(6)km,the response of optimized frames to the static and the dynamic loads are comprehensively investigated.It is highlighted that the maximum residual stress of the optimized welded frame is reduced to 69 MPa from 477 MPa of previous existing one.Based on the measured stress and acceleration from the railways,the fatigue life of modified frame under various loading modes could fulfil the requirements of the lifecycle man-agement.Moreover,our recent developed intelligent quality control strategy of welding process mediated by machine learning is also introduced,envisioning its application in the intelligent weld-ing.