Explanipedia

Massive Fluctuations in the Derivatives of Pair Distribution Function Minima and Maxima During the Glass Transition Open

Michael I. Ojovan, Anh Khoa Augustin Lu, D. V. Louzguine · 2025

Parametric changes in the first coordination shell (FCS) of a vitreous metallic Pd42.5Cu30Ni7.5P20 alloy are analysed, aiming to confirm the identification of the glass transition temperature (Tg) via processing of XRD patterns utilising r…

Massive Fluctuations of the Derivatives of Pair Distribution Function Minima and Maxima at Glass Transition Open

Michael I. Ojovan, Anh Khoa Augustin Lu, D. V. Louzguine · 2025

We have analysed the parametric changes of the first coordination shell (FCS) of a vitreous metallic Pd42.5Cu30Ni7.5P20 alloy aiming to confirm the identification of glass transition temperature (Tg) via processing of XRD patterns utilisin…

Extraction of local structure differences in silica based on unsupervised learning Open

Anh Khoa Augustin Lu, Jianbo Lin, Yasunori Futamura, Tetsuya Sakurai, Ryo Tamura , et al. · 2024

We propose a methodology based on unsupervised learning with the two-step locality preserving projections (TS-LPP) method to detect the differences in local structures in silica. Subtle local changes in the structures can be detected.

Unveiling a medium-range structural commonality of amorphous alloys Open

Kengo Nishio, Anh Khoa Augustin Lu · 2023

Despite their complex atomic arrangements, previous investigations have uncovered structural features common to various metallic glasses such as dense cluster packings, local icosahedral symmetry or docosahedral clusters. While this has co…

Enhanced ferromagnetism in artificially stretched lattice in quasi two-dimensional Cr2Ge2Te6 Open

Hiroshi Idzuchi, Andres E. Llacsahuanga Allcca, Anh Khoa Augustin Lu, Mitsuhiro Saito, Michel Houssa , et al. · 2023

In the fundamental understanding of magnetic interactions between atoms in solids, the crystal lattice is one of the key parameters. As the effective tool for controlling the lattice using tensile stress is limited, there are only few demo…

Crystal nucleation and growth processes in Cu-rich glass-forming Cu–Zr alloys Open

Anh Khoa Augustin Lu, D. V. Louzguine · 2022

The glass formation ability of an alloy depends on two competing processes: glass-transition, on one hand, and crystal nucleation and growth, on the other hand. While these phenomena have been widely studied before in nearly equiatomic Cu–…

Growth of MoS2–Nb-doped MoS2 lateral homojunctions: A monolayer p–n diode by substitutional doping Open

Mitsuhiro Okada, Naoka Nagamura, Tarojiro Matsumura, Yasunobu Ando, Anh Khoa Augustin Lu , et al. · 2021

Monolayer transition metal dichalcogenides (TMDs) have been considered as promising materials for various next-generation semiconductor devices. However, carrier doping techniques for TMDs, which are important for device fabrication, have …

Can every substance exist as an amorphous solid? Open

Kengo Nishio, Anh Khoa Augustin Lu · 2021

Many substances can exist as amorphous solids, but it is an open question whether or not all substances can be put into the amorphous form. It has been proposed that the demonstration of pure amorphous argon is the most convincing evidence…

Crystal-like Order Stabilizing Glasses: Structural Origin of Ultra-stable Metallic Glasses Open

Zhen Lu, Anh Khoa Augustin Lu, Fan Zhang, Yuan Tian, Jing Jiang , et al. · 2021

Glasses are featured with a disordered amorphous structure, being opposite to crystals that are constituted by periodic lattices. In this study we report that the exceptional thermodynamic and kinetic stability of an ultra-stable binary Zr…

Shear-induced chemical segregation in a Fe-based bulk metallic glass at room temperature Open

D. V. Louzguine, А.С. Трифонов, Yu. F. Ivanov, Anh Khoa Augustin Lu, А. В. Лубенченко , et al. · 2021

Frank-Kasper Z16 local structures in Cu-Zr metallic glasses Open

Anh Khoa Augustin Lu, Kengo Nishio, Tetsuya Morishita, Koji Ohara, Zhen Lu , et al. · 2020

Although previous molecular dynamics studies proposed the existence of Zr-centered Frank-Kasper Z16 structures in Cu-Zr metallic glasses, it cannot be concluded yet, owing to the degeneracy problem of the Voronoi index and the artifact in …

On Hydrogenated Bilayer GaN: New Stable Structures along the c-Plane, m-Plane, or a-Plane Open

Anh Khoa Augustin Lu, Tomoe Yayama, Tetsuya Morishita, Takeshi Nakanishi · 2020

Two-dimensional III–V materials such as GaN have been realized experimentally in recent years. While their pristine two-dimensional structures have been studied in detail in previous works, the effect of the environment, such as hydrogen p…

Universal short-range order and material dependent glass-forming ability of metallic liquids and glasses Open

Kengo Nishio, Anh Khoa Augustin Lu, Takehide Miyazaki · 2019

Although the crystal structures of pure metals are material dependent, we theoretically find that entropy-driven docosahedral local structures are the most frequent in their melts and glasses, independent of their crystal structures. In te…

Contact resistance at graphene/MoS2 lateral heterostructures Open

Michel Houssa, Konstantina Iordanidou, Ashish Dabral, Anh Khoa Augustin Lu, Ruishen Meng , et al. · 2019

The contact resistance at two-dimensional graphene/MoS2 lateral heterojunctions is theoretically studied, using first-principles simulations based on density functional theory and the nonequilibrium Green's function method. The computed co…

Uncovering New Buckled Structures of Bilayer GaN: A First-Principles Study Open

Anh Khoa Augustin Lu, Tomoe Yayama, Tetsuya Morishita, Michelle J. S. Spencer, Takeshi Nakanishi · 2018

New structures of bilayer GaN displaying buckling are revealed, and their structural and electronic properties are studied using first-principles calculations. Layered GaN is a promising two-dimensional material of the III–V family with a …

A systematic study of various 2D materials in the light of defect formation and oxidation Open

Ashish Dabral, Anh Khoa Augustin Lu, Daniele Chiappe, Michel Houssa, Geoffrey Pourtois · 2018

Thermodynamic insight into defect formation, oxidation and healing in various 2D materials with relevant impact on electronic properties.

Tunneling Transistors Based on MoS2/MoTe2 Van der Waals Heterostructures Open

Yashwanth Balaji, D. Mocuta, G. Groeseneken, Quentin Smets, César Javier Lockhart de la Rosa , et al. · 2018

2-D transition metal dichalcogenides (TMDs) are promising materials for CMOS application due to their ultrathin channel with excellent electrostatic control. TMDs are especially well suited for tunneling field-effect transistors (TFETs) du…

Study of the Intrinsic Limitations of the Contact Resistance of Metal/Semiconductor Interfaces through Atomistic Simulations Open

Ashish Dabral, Geoffrey Pourtois, Kiroubanand Sankaran, Wim Magnus, Hao Yu , et al. · 2018

In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped n-type 2D and 3D semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi c…

Uncovering New Buckled Structures of Bilayer GaN: A First-Principles Study Open

Anh Khoa Augustin Lu, Tomoe Yayama, Tetsuya Morishita, Michelle J. S. Spencer, Takeshi Nakanishi · 2018

New structures of bilayer GaN displaying buckling are revealed, and their structural and electronic properties are studied using first-principles calculations. Layered GaN is a promising two-dimensional material of the III-V family with a …

Impact of Layer Alignment on the Behavior of Tunnel Field-Effect Transistors: An Ab Initio Study Open

Anh Khoa Augustin Lu, Michel Houssa, Mathieu Luisier, Geoffrey Pourtois · 2017

© 2017 American Physical Society. Tunnel field-effect transistors based on van der Waals heterostructures are emerging device concepts for low-power applications, auguring sub-60 mV/dec subthreshold swing values. In these devices, the chan…

(Invited) Probing the Intrinsic Limitations of the Contact Resistance of Metal/Semiconductor Interfaces through Atomistic Simulations Open

Geoffrey Pourtois, Ashish Dabral, Kiroubanand Sankaran, Wim Magnus, Hao Yu , et al. · 2017

In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first-pr…

Low-strain Si/O superlattices with tunable electronic properties:Ab initiocalculations Open

Kengo Nishio, Anh Khoa Augustin Lu, Geoffrey Pourtois · 2015

We propose that low-strain Si/O superlattices can be constructed by connecting reconstructed Si{001} surfaces by Si-O-Si bridges. Ab initio calculations show that our models are energetically more favorable than all the models proposed so …

Interaction of silicene and germanene with non-metallic substrates Open

Michel Houssa, Emilio Scalise, Bas van den Broek, Anh Khoa Augustin Lu, G. Pourtois , et al. · 2015

By using first-principles simulations, we investigate the interaction of silicene and germanene with various non-metallic substrates. We first consider weak van der Waals interactions between the 2D layers and dichalcogenide substrates, li…

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