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Related papers: First Principles Force Field for Metallic Tantalum

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An efficient and robust on-the-fly machine learning force field method is developed and integrated into an electronic-structure code. This method realizes automatic generation of machine learning force fields on the basis of Bayesian…

Materials Science · Physics 2019-07-24 Ryosuke Jinnouchi , Ferenc Karsai , Georg Kresse

Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…

Computational Physics · Physics 2025-12-04 Paul Fuchs , Julija Zavadlav

We have computed the variation of the vacancy formation energy with pressure for Ta. Total energy calculations were performed for 16 and 54 atom supercells using a mixed basis pseudopotential method which uses pseudo-atomic orbitals and low…

Materials Science · Physics 2007-05-23 Sonali Mukherjee , R. E. Cohen , Oguz Gulseren

The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase transitions by first-principles (FP) methods are typically…

Materials Science · Physics 2021-05-25 Peitao Liu , Carla Verdi , Ferenc Karsai , Georg Kresse

Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting…

Materials Science · Physics 2024-08-19 Li-Fang Zhu , Fritz Koermann , Qing Chen , Malin Selleby , Joerg Neugebauer , and Blazej Grabowski

First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with…

Materials Science · Physics 2009-11-07 J. A. Valgoma , J. M. Perez-Mato , Alberto Garcia , K. Schwarz , P. Blaha

Crystal dislocation dynamics, especially at high temperatures, represents a subject where experimental phenomenological input is commonly required, and parameter-free predictions, starting from quantum methods, have been beyond reach. This…

In the light-front (LF) formulation of quantum field theory (QFT), physics is formulated from the perspective of a massless observer necessarily traveling at the speed of light. The LF formulation provides an alternative computational…

Quantum Physics · Physics 2026-03-20 Sam Alterman , Peter J. Love

Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…

Strongly Correlated Electrons · Physics 2024-12-23 Wenjun Ding , Yogesh K. Vohra , Cheng-Chien Chen

Developing accurate, transferable, and computationally-efficient interatomic forcefields is key to facilitate the modeling of silicate glasses. However, the high number of forcefield parameters that need to be optimized render traditional…

Materials Science · Physics 2019-02-12 Han Liu , Zipeng Fu , Yipeng Li , Nazreen Farina Ahmad Sabri , Mathieu Bauchy

We present a combined theoretical and experimental study of the high-pressure behavior of thallium. X-ray diffraction experiments have been carried out at room temperature up to 125 GPa using diamond-anvil cells, nearly doubling the…

Materials Science · Physics 2016-10-04 C. Cazorla , S. G. MacLeod , D. Errandonea , K. A. Munro , M. I. McMahon , C. Popescu

A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…

mtrl-th · Physics 2008-02-03 Michael J. Mehl , Dimitrios A. Papaconstantopoulos

Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…

Materials Science · Physics 2016-11-23 Kun Wang , Wenjun Zhu , Shifang Xiao , Jun Chen , Wangyu Hu

First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…

Materials Science · Physics 2016-03-23 Wei Li , Song Lu , Dongyoo Kim , Se Kyun Kwon , Kalevi Kokko , Levente Vitos

The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…

Materials Science · Physics 2023-01-18 Davide Gambino , Johan Klarbring , Björn Alling

We present a first-principles method to compute radiation properties of ultra-high quality factor photonic crystal cavities. Our Frequency-domain Approach for Radiation (FAR) can compute the far-field radiation pattern and quality factor of…

Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…

Materials Science · Physics 2025-09-17 Kairi Masuda , Yu Kumagai

This work develops a polygonal finite element method (PFEM) for the analysis of steady-state and transient thermal stresses in two dimensional continua. The method employs Wachspress rational basis functions to construct conforming…

Numerical Analysis · Mathematics 2025-04-23 Yang Yang , Mingjiao Yan , Zongliang Zhang , Dengmiao Hao , Xuedong Chen , Weixiong Chen

The chemical fueling of transient states (CFTS) is a powerful process to control the nonequilibrium structuring and the homeostatic function of adaptive soft matter systems. Here, we introduce a mean-field model of CFTS based on the…

Soft Condensed Matter · Physics 2023-06-12 Sven Pattloch , Joachim Dzubiella

Electronic structure methods offer in principle accurate predictions of molecular properties, however, their applicability is limited by computational costs. Empirical methods are cheaper, but come with inherent approximations and are…

Chemical Physics · Physics 2023-11-16 Moritz Thürlemann , Sereina Riniker