In 2006, a novel cobalt-based superalloy was discovered [1] with mechanical properties better than some conventional nickel-based superalloys. As with conventional superalloys, its high performance arises from the precipitate-hardening effect of a coherent L1$_2$ phase, which is in two-phase equilibrium with the fcc matrix. Inspired by this unexpected discovery of an L1$_2$ ternary phase, we performed a first-principles search through 2224 ternary metallic systems for analogous precipitate-hardening phases of the form $X_{3}$[$A_{0.5}, B_{0.5}$], where $X$ = Ni, Co, or Fe, and [$A,B$] = Li, Be, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn Ga, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, or Tl. We found 102 systems that have a smaller decomposition energy and a lower formation enthalpy than the Co$_{3}$(Al, W) superalloy. They have a stable two-phase equilibrium with the host matrix within the concentration range $0<x<1$ ($X_{3}$[$A_{x}, B_{1-x}$]) and have a relative lattice mismatch with the host matrix of less than or equal to 5%. These new candidates, narrowed from 2224 systems, suggest possible experimental exploration for identifying new superalloys. Of these 102 systems, 37 are new; they have no reported phase diagrams in standard databases. Based on cost, experimental difficulty, and toxicity, we limit these 37 to a shorter list of six promising candidates of immediate interest. Our calculations are consistent with current experimental literature where data exists.
To better understand the equilibrium $γ^\prime$(L1$_2$) precipitate morphology in Co-based superalloys, a phase field modeling sensitivity analysis is conducted to examine how four phase-field parameters [initial Co concentration ($c_0$), double-well barrier height ($ω$), gradient energy density coefficient ($κ$), and lattice misfit strain ($ε_{\rm misfit}$)] influence the $γ^\prime$(L1$_2$) precipitate size and morphology. Gaussian Process Regression (GPR) models are used to fit the sample points and to generate surrogate models for both precipitate size and morphology. In an Active Learning …
A high-throughput correlative study of the local mechanical properties, chemical composition and crystallographic orientation has been carried out in selected areas of cast Inconel 718 specimens subjected to three different tempers. The specimens showed a strong Nb segregation at the scale of the dendrite arms, with local Nb contents that varied between 2 wt.% in the core of the dendrite arms to 8 wt.% in the interdendritic regions and 25 wt.% within the second phase particles (MC carbides, Laves phases and δ phase needles). The nanohardness was found to correlate strongly with the local Nb co…
The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both high dielectric constants and large band gaps. Most previous researches on high dielectrics were limited to already known materials. In this study, we conducted an extensive search for high dielectrics over a set of ternary oxides by combining crystal structure prediction and density functional perturbation theory calculations. From this search, we adopted mult…
We perform a high-throughput screening on phonon-mediated superconductivity in ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 ground states and 78 low-energy metastable phases. From fast calculations of zone-center electron-phonon coupling, 43 compounds are revealed to show electron-phonon coupling strength higher than that of MgB2. An anti-correlation between energetic stability and electron-phonon coupling strength is identified. We suggest two phases, i.e., Li3ZrB8 and Ca3YB8, to be synthesized, which show reasonable energetic stability and s…
Within 4 different crystal structures, 2280 ternary intermetallic configurations have been investigated via high-throughput density functional theory calculations in order to discover new semiconducting materials. The screening is restricted to intermetallics with the equimolar composition TMX, where T is a transition metal from the Ti, V, Cr columns, Sr, Ba, Y and La, M an element from the first line of transition metals and X a sp elements (Al, P, Si, Sn and Sb), i.e. to a list of 24 possible elements. Since the calculations are done combinatorically, every possible ternary composition is co…
Many alloys made by Additive Manufacturing (AM) require careful design of post-heat treatment as an indispensable step of microstructure engineering to further enhance the performance. We developed a high-throughput approach by fabricating a long-bar sample heat-treated under a monitored gradient temperature zone for phase transformation study to accelerate the post-heat treatment development of AM alloys. This approach has been proven efficient in determining the aging temperature with peak hardness. We observed that the precipitation strengthening is predominant for the studied superalloy by…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials (Li$_{12}$Mg$_3$Si$_4$, NaBa$_2$O and Ca$_5$Ga$_2$N$_4$) as potential electrides made by main group elements, in addition to the well known mayenite based electride (C12A7:$e^-$). Different from those conventional inorganic electrides in which the excess electrons play only the role of anions, the three new materials, resembling the electrides found in simple metals unde…
We use ab initio global structural prediction, and specifically the minima hopping method, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the form MXO2, where M=(Cu, Ag, Au) and X is an element of the periodic table. This set includes the well-known Cu delafossite compounds that are, up to now, the best p-type transparent conductive oxides known to mankind. Our calculations discover 81 stable compositions, out of which only 36 are included in available databases. Some of these new phases are potentially good candidates for transp…
A comprehensive thermochemical database is constructed based on high-throughput first-principles phonon calculations of over 3000 atomic structures in Ni, Fe, and Co alloys involving a total of 26 elements including Al, B, C, Cr, Cu, Hf, La, Mn, Mo, N, Nb, O, P, Re, Ru, S, Si, Ta, Ti, V, W, Y, and Zr, providing thermochemical data largely unavailable from existing experiments. The database can be employed to predict the equilibrium phase compositions and fractions at a given temperature and an overall chemical composition directly from first-principles by minimizing the chemical potential. It …
High-throughput screening has become one of the major strategies for the discovery of novel functional materials. However, its effectiveness is severely limited by the lack of quantity and diversity of known materials deposited in the current materials repositories such as ICSD and OQMD. Recent progress in machine learning and especially deep learning have enabled a generative strategy that learns implicit chemical rules for creating chemically valid hypothetical materials with new compositions and structures. However, current materials generative models have difficulty in generating structura…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be developed. In this article, we propose a novel high-throughput approach, called "LTVC", for estimating the transition temperature of a solid solution: ab-initio energies are incorporated into a mean field statistical mechanical model where an order parameter follows the evolution of disorder. The LTVC method is corroborated by Monte Carlo simulations and the res…
Important phenomena such as magnetostriction, magnetocaloric, and magnetoelectric effects arise from, or could be enhanced by, the coupling of magnetic and structural degrees of freedom. The coupling of spin and lattice also influence transport and structural properties in magnetic materials in particular around phase transitions. In this paper we propose a method for screening materials for a strong magneto-structural coupling by assessing the effect of the local magnetic configuration on the atomic forces using density functional theory (DFT). We have employed the disordered local moment app…
Computationally guided high-throughput synthesis is used to explore the Zn-V-N phase space, resulting in the synthesis of a novel ternary nitride Zn$_2$VN$_3$. Following a combinatorial PVD screening, we isolate the phase and synthesize polycrystalline Zn$_2$VN$_3$ thin films with wurtzite structure on conventional borosilicate glass substrates. In addition, we demonstrate that cation-disordered, but phase-pure (002)-textured, Zn$_2$VN$_3$ thin films can be grown using epitaxial stabilization on α-Al2O3 (0001) substrates at remarkably low growth temperatures well below 200 °C. The structural p…
High-throughput experiments that use combinatorial samples with rapid measurements can be used to provide process-structure-property information at reduced time, cost, and effort. Developing these tools and methods is essential in additive manufacturing where new process-structure-property information is required on a frequent basis as advances are made in feedstock materials, additive machines, and post-processing. Here we demonstrate the design and use of combinatorial samples produced on a commercial laser powder bed fusion system to study 60 distinct process conditions of nickel superalloy…
First-principles-based materials screening is systematically performed to discover new combinations of chemical elements possibly making shape-memory alloys (SMAs). The B2, D03, and L21 crystal structures are considered as the parent phases, and the 2H and 6M structures are considered as the martensitic phases. 3,384 binary and 3,243 ternary alloys (6,627 in total) with stoichiometric composition ratios are investigated by the materials screening in terms of energetic and dynamical stabilities of the martensitic phases as well as structural compatibility between the parent and the martensitic …
Despite their extraordinary properties, electrides are still a relatively unexplored class of materials with only a few compounds grown experimentally. Especially for layered electrides, the current researches mainly focus on several isostructures of Ca2N with similar interlayer two-dimensional (2D) anionic electrons. An extensive screening for different layered electrides is still missing. Here, by screening materials with anionic electrons for the structures in Materials Project, we uncover 12 existing materials as new layered electrides. Remarkably, these layered electrides demonstrate comp…
We performed ab-initio driven density functional theory-based high throughput computations to search for materials with low thermal conductivity and high thermal transport anisotropy. We shortlisted a pool of 429 stable ternary semiconductors from the Materials Project and obtained phonon thermal conductivity by solving the Boltzmann transport equation on 225 materials. We found the lowest thermal conductivity of 0.16 W/m-K in SbRbK 2 and 40 materials with a thermal conductivity lower than 1 W/m-K at 300 K. For anisotropic thermal transport, we have identified six materials with anisotropy lar…
Kernel Learning Assisted Synthesis Condition Exploration for Ternary Spinel
University of Toronto（多伦多大学）；Acceleration Consortium（加速联盟）；National Research Council Canada（加拿大国家研究委员会）；Clean Energy Innovation Research Center（清洁能源创新研究中心）
LLM-guided phase diagram construction through high-throughput experimentation
Center for Basic Research on Materials（材料基础研究中心）；National Institute for Materials Science（国家材料科学研究所）；Graduate School of Frontier Sciences（前沿科学研究生院）；The University of Tokyo（东京大学）；RIKEN Center for Advanced Intelligence Project（RIKEN高级智能项目中心）；Core Facility Center（核心设施中心）；Tohoku University（东北大学）；Univ. Grenoble Alpes（格勒诺布尔阿尔卑斯大学）；CNRS（法国国家科学研究中心）；Grenoble INP（格勒诺布尔INP）；SIMaP；Center for Green Research on Energy and Environmental Materials（能源与环境材料绿色研究中心）；Nara Institute of Science and Technology（奈良科学技术大学）；Research Center for Structural Materials（结构材料研究中心）；Graduate School of Medical Life Science（医学生命科学研究生院）；Tokyo Institute of Technology（东京技术大学）
First-principles high-throughput screening of ruthenium compounds for advanced interconnects
Department of Electronics Engineering, Incheon National University（仁川国立大学电子工程系）；Research Institute for Engineering and Technology, Incheon National University（仁川国立大学工程技术研究院）
We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered according to robust geometric and bonding criteria. High-throughput calculations using van-der-Waals density-functional theory, validated against experimental structural data and calculated random-phase-approximation binding energies, allow to identify 1825 compounds that are either easily or potentially exfoliable, including all that are commonly exfoliated experim…
In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural stability of TCP phases in multi-component transition-metal alloys may be rationalised in terms of the average valence-electron count $\bar{N}$ and the composition-dependent relative volume-difference $\overline{ΔV/V}$. We elucidate the interplay of these factors by comparing density-functional theory calculations to an empirical structure map based on experimental data. In particular, we calculate the heat of formation…
By devising a novel framework, we present a comprehensive theoretical study of solubilities of alkali (Li, Na, K, Rb, Cs) and alkaline earth (Be, Ca, Sr, Ba) metals in the he boron-rich Mg-B system. The study is based on first-principle calculations of solutes formation energies in MgB$_2$, MgB$_4$, MgB$_7$ alloys and subsequent statistical-thermodynamical evaluation of solubilities. The advantage of the approach consists in considering all the known phase boundaries in the ternary phase diagram. Substitutional Na, Ca, and Li demonstrate the largest solubilities, and Na has the highest (0.5-1 …
Garnets, known since the early stages of human civilization, have found important applications in modern technologies including magnetorestriction, spintronics, lithium batteries, etc. The overwhelming majority of experimentally known garnets are oxides, while explorations (experimental or theoretical) for the rest of the chemical space have been limited in scope. A key issue is that the garnet structure has a large primitive unit cell, requiring an enormous amount of computational resources. To perform a comprehensive search of the complete chemical space for new garnets,we combine recent pro…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a high-throughput computational strategy based on first-principles calculations is designed for screening corrosion-resistant binary Mg alloy with intermetallics, from both the thermodynamic and kinetic perspectives. The stable binary Mg intermetallics with low equilibrium potential difference with respect to the Mg matrix are firstly identified. Then, the hydroge…
MatDiffract: A Material-Informed Automated Analysis Platform for X-ray Powder Diffraction
Institute of High Energy Physics, Chinese Academy of Sciences（中国科学院高能物理研究所）；Spallation Neutron Source Science Center（散裂中子源科学中心）；College of Computer and Information Engineering, Henan Normal University（河南师范大学计算机与信息工程学院）；Dongguan Institute of Materials Science and Technology, Chinese Academy of Sciences（中国科学院东莞材料科学与技术研究所）；Songshan Lake Material Laboratory（松山湖材料实验室）；School of Computer Science, Sun Yat-sen University（中山大学计算机学院）
Despite multiple successful applications of high-throughput computational materials design from first principles, there is a number of factors that inhibit its future adoption. Of particular importance are limited ability to provide high fidelity in a reliable manner and limited accessibility to non-expert users. We present example applications of a novel approach, where high-fidelity first-principles simulation techniques, Density Functional Theory with Hybrid Screened Exchange (HSE) and GW approximation, are standardized and made available online in an accessible and repeatable setting. We a…
Accurate identification and measurement of the precipitate area by two-stage deep neural networks in novel chromium-based alloys
Queensland University of Technology（昆士兰科技大学）；Data Science Institute, Department of Computing, Imperial College London（帝国理工学院数据科学研究所，计算系）；School of Metallurgy and Materials, University of Birmingham（伯明翰大学冶金与材料学院）；Institute of Advanced Science Facilities, Shenzhen（深圳先进科学设施研究院）；Department of Computer Science, University of York（约克大学计算机科学系）；School of Mathematical Sciences, Tongji University（同济大学数学科学学院）；Department of Earth Science and Engineering, Imperial College London（帝国理工学院地球科学与工程系）
Accelerating CALPHAD-based Phase Diagram Predictions in Complex Alloys Using Universal Machine Learning Potentials: Opportunities and Challenges
organization= Department of Materials Science；Engineering, Texas A\&M University , city= College Station , postcode= 77843 , state= TX , country= USA；organization= J. Mike Walker '66 Department of Mechanical Engineering, Texas A\&M University , city= College Station , postcode= 77843 , state= TX , country= USA；organization= Wm Michael Barnes '64 Department of Industrial；Systems Engineering, Texas A\&M University , city= College Station , postcode= 77843 , state= TX , country= USA
