Computationally predicted energies and properties of defects in GaN by John L. Lyons, Chris G. Van de Walle

Get full text

Controlling heat and particle currents in nanodevices by quantum observation by Robert Biele, César A. Rodríguez-Rosario, Thomas Frauenheim, Angel Rubio

Get full text

Meta-GGA SCAN Functional in the Prediction of Ground State Properties of Magnetic Materials: Review of the Current State by Vladimir Sokolovskiy, Danil Baigutlin, Olga Miroshkina, Vasiliy Buchelnikov

“…The advantages of SCAN and points to be enhanced are discussed in this review with the aim of reflecting the modern state of computational materials science.…”
Get full text

Data Centric Design: A New Approach to Design of Microstructural Material Systems by Wei Chen, Akshay Iyer, Ramin Bostanabad

“…Building processing, structure, and property (PSP) relations for computational materials design is at the heart of the Materials Genome Initiative in the era of high-throughput computational materials science. Recent technological advancements in data acquisition and storage, microstructure characterization and reconstruction (MCR), machine learning (ML), materials modeling and simulation, data processing, manufacturing, and experimentation have significantly advanced researchers’ abilities in building PSP relations and inverse material design. …”
Get full text

Possible chiral spin liquid state in the S = 1/2 kagome Heisenberg model by Rong-Yang Sun, Hui-Ke Jin, Hong-Hao Tu, Yi Zhou

Get full text

Intrinsic nanostructure induced ultralow thermal conductivity yields enhanced thermoelectric performance in Zintl phase Eu2ZnSb2 by Chen Chen, Zhenzhen Feng, Honghao Yao, Feng Cao, Bing-Hua Lei, Yumei Wang, Yue Chen, David J. Singh, Qian Zhang

Get full text

Modeling of the effects of athermal flow strength and activation energy for dislocation glide an the nanoindentation creep of nickel thin film at room temperature by Haseeb, A.S. Md. Abdul

Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO3 (M = Ti-Ni) and La2CuO4 by Chun-Yu Liu, Lorenzo Celiberti, Régis Decker, Kari Ruotsalainen, Katarzyna Siewierska, Maximilian Kusch, Ru-Pan Wang, Dong Jik Kim, Israel Ibukun Olaniyan, Daniele Di Castro, Keisuke Tomiyasu, Emma van der Minne, Yorick A. Birkhölzer, Ellen M. Kiens, Iris C. G. van den Bosch, Komal N. Patil, Christoph Baeumer, Gertjan Koster, Masoud Lazemi, Frank M. F. de Groot, Catherine Dubourdieu, Cesare Franchini, Alexander Föhlisch

Get full text

Influential Yield Strength of Steel Materials with Return Random Walk Gravity Centrality by Rocío Rodríguez, Manuel Curado, Francy D. Rodríguez, José F. Vicent

“…Advances in complex networks and improved data generation are very important for the growth of computational materials science. The search for patterns of behavior of the elements that make up steels through complex networks can be very useful in understanding their mechanical properties. …”
Get full text

Electronic structure and thermoelectric transport properties of the golden Th2S3-type Ti2O3 under pressure by Bin Xu, Changzheng Gao, Jing Zhang, Yusheng Wang, Yuanxu Wang

Get full text

Beryllene, the lightest Xene by Sumit Chahal, Arkamita Bandyopadhyay, Chan-Shan Yang, Prashant Kumar

Get full text

Construction of ground-state preserving sparse lattice models for predictive materials simulations by Wenxuan Huang, Alexander Urban, Ziqin Rong, Zhiwei Ding, Chuan Luo, Gerbrand Ceder

“…First-principles density functional theory calculations are one of the most commonly used tools for computational materials science research but they cannot easily be applied to large structures that contain many thousands of atoms. …”
Get full text

Sparse Grid Adaptive Interpolation in Problems of Modeling Dynamic Systems with Interval Parameters by Alexander Yu Morozov, Andrey A. Zhuravlev, Dmitry L. Reviznikov

“…The efficiency of the proposed approach has been demonstrated on representative interval problems of nonlinear dynamics and computational materials science.…”
Get full text

Fast & accurate interatomic potentials for describing thermal vibrations by Rohskopf, Andrew, Wyant, Spencer, Gordiz, Kiarash, Reza Seyf, Hamid, Gopal Muraleedharan, Murali, Henry, Asegun

Get full text

Fully transferable interatomic potentials for large-scale computer simulations of simple metal oxides: Application to MgO by Aguado, A, Madden, P

“…Given the computational cost associated with ab initio electronic structure codes, computational materials science and geoscience would greatly benefit from the availability of transferable, parameterized interatomic potentials. …”

Spectroscopic evidence for spin-polarized edge states in graphitic Si nanowires by P C Snijders, P S Johnson, N P Guisinger, S C Erwin, F J Himpsel

Get full text

Quantum computing enhanced computational catalysis by Vera von Burg, Guang Hao Low, Thomas Häner, Damian S. Steiger, Markus Reiher, Martin Roetteler, Matthias Troyer

“…We address the requirements for future quantum hardware in order to make a universal quantum computer a successful and reliable tool for quantum computing enhanced computational materials science and chemistry, and identify open questions for further research.…”
Get full text

Mesoscale modelling of selective laser melting: Thermal fluid dynamics and microstructural evolution by Panwisawas, C, Qiu, C, Anderson, M, Sovani, Y, Turner, R, Attallah, M, Brooks, J, Basoalto, H

“…In this paper, an integrated computational materials science approach for selective laser melting (SLM) at the mesoscale is presented. …”

Accelerating materials discovery: combinatorial synthesis, high-throughput characterization, and computational advances by Khurram Shahzad, Andrei Ionut Mardare, Achim Walter Hassel

“…Concurrently, recent advancements in computational materials science have notably expedited the discovery process by enabling high-throughput calculations and simulations of potential materials systems. …”
Get full text

Anisotropic and rate-dependent mechanical properties of 3D printed polyamide 12 - A comparison between selective laser sintering and multi jet fusion by Fatemeh Mehdipour, Ulrike Gebhardt, Markus Kästner

Get full text