Singapore

Starting from bcc/fcc unit cells for iron ground/excited states, mostly we use the minimum unit cell for the target crystal from the well-known materials database with long history. We have extended the standard unit cell for Wurtzite (B, Al, In)xGa1-xN to 2x2x2 supercell etc., and found that previously used unit cells are NOT the ones for the best ground state atomic structures. We found that there are energetically more favorable complex atomic structures only possible to be explained by introducing larger number of atoms in larger unit cells. For quite long time ago, double Perovskite structure (deformed unit cells) has found to be better than the single unit call, which can be explained by introducing the φ4 potential minimum, better than the simple harmonicφ2 one. This is not the only one case, but there are many such cases which are related to widely used materials, some of them have been known to explain the experimental observations.
In this presentation, our recent work will be introduced on a necessary larger unit cell for Wurtzite (B, Al, In)xGa1-xN system, which has been know experimentally to explain the favorable growth direction known as pulling effect in epitaxial layer fabrication, which now is cleared to be related to the lager unit cell we have theoretically introduced. Minority elements are presented by two atoms in the simulation cell and the energetics of these spatial configurations are analyzed to estimate the preferable group-III sites of boron, aluminum and indium atoms. Boron atom energetically prefers to occupy in a collinear orientation along the c-axis [0001], which we proved to be related to the experimentally known “pulling effect”.
More recently clarified phenomena will be presented.



MATERIALS FOR HUMANITY (MH 21)

Your Unit Cell is Really the Unit？

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MH 21 is arranged around 6 themes that focus attention on pressing needs that should be addressed to enhance the well-being of communities and provide a forum for presenting breakthrough discoveries.

technical paper

In the past several decades, the materials innovation has been relying on the case-by-case based trial-and-error method, which is quite effective but less efficient. It has been suggested that high-throughput experiments and calculations can significantly speed up the material innovation process. In this talk, we report an accelerated discovery of various catalysts by using first-principles calculations and semi-automated high-throughput calculation framework. For example, from several thousand two-dimensional materials, we identify 9 two-dimensional materials with active basal planes for catalysing hydrogen evolution reaction. Moreover, among various transition metal single atoms, we predict that Mo single atom anchored on the MoS2 monolayer might have promising performance for nitrogen reduction reaction. All these results show the promise of using high-throughput first-principles calculations to speed up the innovation of novel functional materials.

High-Throughput First-Principles Calculations Accelerated Materials Discovery

Two-dimensional (2D) transition metal carbides Mn+1Xn labeled as MXene derived from ternary transition metal carbides MAX (Mn+1AXn) phases attract increasing attention due to their promising applications as Li-Ion battery anodes, hybrid electro-chemical capacitors and electronic devices, etc. Experimentally, most MXenes are synthesized by chemical etching the “A” layers from MAX phases. So far, MXene is the largest family of 2D materials as there are over 70 MAX phases available, and clearly, the conventional route of synthesis-property characterization to obtain desirable MXense is time consuming and cost demanding. This talk will highlight our recent work on the prediction and design of MXenes with desired properties by means of ab initio calculations and ab initio molecular dynamics simulations. On the other hand, inspired by the chemical bonding characters of MAX phases and the way of synthesizing MXenes, we further predicted a group of 2D transition metal borides labeled as MBenes from their corresponding layered ternary phases. The theoretical predictions were confirmed by experiments. MBenes also show promise in the application of Li ion batteries and electrocatalysis, etc. Finally, the results of this talk highlight the power of ab initio calculations in accelerating the discovery of novel 2D materials and in the design of desired properties as well.

Two-Dimensional Transition Metal Carbides and Borides

Nature produces a variety of materials with many functions, often out of simple and abundant materials, and at low energy. Such systems - examples of which include silk, bone, nacre or diatoms - provide broad inspiration for engineering. Here we explore the translation of biological composites to engineering applications, using a variety of tools including molecular modeling, AI and machine learning, and experimental synthesis and characterization. We review a series of studies focused on the mechanical behavior of materials, especially fracture, and how these phenomena can be modeled using a combination of molecular dynamics and machine learning. We also present various case studies of hierarchical material optimization using genetic algorithms, applied to 3D printed composites, and protein design.

Computational material synthesis: Atomistic and molecular dynamics, composites, and bio-inspired AI

Laser-powder bed fusion (L-PBF) of alloys often leads to large, elongated grains, which are the cause for anisotropic mechanical properties and, sometimes, solidification cracking. While grain refinement has been used before in the design of Al alloys for AM in order to avoid these issues, it is much less common in steels. Here, we report that Ti(O,N) is an effective inoculant for ferritic steels, owing to the Baker-Nutting crystallographic orientation relationship and matching lattice constants. We show that this inoculating phase can be added to steel powder ex situ as TiN micro-powder, but that it also can be formed in sub-µm-size in the melt by reaction of the alloying element Ti with nitrogen from the process atmosphere. Thereby, the refining effect can be “switched” by the choice of process gas. By both, in-situ synthesis and ex-situ addition, ultrafine grains with an average diameter just larger than 1 µm and a completely random texture are achieved. We show that this refinement method is effective in several ferritic steels (Fe-Ti, Fe-Al, Fe-Cr) and discuss the required amount of Ti addition. The addition of 5wt.-%Ti to Fe-19wt.-%Cr leads to a doubling of the yield strength and UTS, which we argue is mostly due to the grain refinement by Ti(O,N).

Ultrafine-grained ferritic steels by L-PBF via ex-situ addition or in-situ synthesis of inoculants

Porosity in laser powder bed fusion is a concern due to the influence of such defects on mechanical properties of parts. Different mechanisms lead to different types and shapes of pores, in different quantities and it is important to be cognizant of these differences, for best approaches to minimize their formation and even remove them by different methods. Results are presented showing how this can be done for different types of pores in the laser powder bed fusion of metals.

Porosity in laser powder bed fusion of metals

We recently presented a new approach inspired by the strengthening mechanisms in crystalliine alloys to design a new class of damage-tolerant architected materials called meta-crystals [1, 2][1]. The mimicry of crystalline microstructure enables a uniquely new way to program meta-crystals to have a defined set of properties in response to the changes in surrounding environments. While crystal-inspired structures can be readily changed via computer-aided design, the intrinsic microstructure of materials can be tailored by changing the base material and processing parameters used to fabricate the meta-crystals. The combined opportunity offered by the crystal-inspired approach opens the new paradigm of engineering and programming materials with desired mechanical properties. In this talk, I will present our studies of the programming of meta-crystals such as store, communication and actuation of mechanical information.

Reference
[1] Pham M-S, Liu C, Todd I, Lertthanasarn J. Damage-tolerant architected materials inspired by crystal microstructure. Nature 2019;565:305.[1] Lertthanasarn J, et al. Synergistic effects of crystalline microstructure, architected mesostructure, and processing defects on the mechanical behaviour of Ti6Al4V meta-crystals. Materials Science and Engineering: A 2021;818:141436.
[2] Liu C, Lertthanasarn J., Pham M-S The origin of the boundary strengthening in meta-crystal architected materials. Nature Communications 2021 (accepted).

Mechanical programmable meta-crystals

Synthesis of magnetic nanoparticles for rapid quantification of mycotoxins and pesticide residue in foods

In IMRE, we developed a series of technologies for cascade utilization of SCG to achieve “zero waste”. The whole process includes solvent extraction, transesterification, compounding, moulding etc, and we are able to obtain various functional materials from SCG, such as coffee oil, surfactants, bioplastics. 

Cascade utilization of spent coffee grounds towards a zero-waste strategy

Our group has optimised and performed the pyrolysis of PE, PP and PS plastics alongside 2 commonly found waste plastic with good conversion rates and selectivity. The incineration ash and pyrolysis oil generated will be characterised and attempts will be made to functionalise them into specialty chemicals. 

Catalytic pyrolysis of plastic waste with incineration fly ash into fuels for upcycling

Spent coffee grounds (SCGs) are often disposed by conventional waste disposal methods which are environmentally unfriendly. As such, we aim to maximize the potential of SCGs for coffee oil and as a filler material for bio-based composites. Approximately 10 % of coffee oil was successfully extracted from the SCGs. Its chemical composition was evaluated and was proven to exhibit radical scavenging activity. Afterwards, the extracted SCGs (ESCGs) were added as fillers into epoxy resin to form ESCG composites. Although the composites displayed lower mechanical properties relative to epoxy, improvements were seen for ESCG composites in comparison to SCG composites. Composites filled with acetone ESCGs demonstrated the most improvement with tensile strength, flexural modulus and flexural strength up to 23.4 MPa, 3.02 GPa and 42.9 MPa respectively. This work suggests an alternative method to repurpose common food waste while moving towards a more sustainable future.

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High-Throughput First-Principles Calculations Accelerated Materials Discovery

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