Zobrazeno 1 - 10
of 49
pro vyhledávání: '"Kadkhodaei, Sara"'
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical potential or
Externí odkaz:
http://arxiv.org/abs/2407.12301
Machine learning models are susceptible to being misled by biases in training data that emphasize incidental correlations over the intended learning task. In this study, we demonstrate the impact of data bias on the performance of a machine learning
Externí odkaz:
http://arxiv.org/abs/2406.17956
Publikováno v:
Phys. Rev. Materials 8, 013804, 2024
Saddle point search schemes are widely used to identify the transition state of different processes, like chemical reactions, surface and bulk diffusion, surface adsorption, and many more. In solid-state materials with relatively large numbers of ato
Externí odkaz:
http://arxiv.org/abs/2307.01407
Publikováno v:
Materials Today Communications,2022,104465,ISSN 2352-4928
Titanium alloys are promising candidates for orthopedic implants due to their mechanical resilience and biocompatibility. Current titanium alloys in orthopedic implants still suffer from low wear and corrosion resistance. Here, we present a computati
Externí odkaz:
http://arxiv.org/abs/2210.00845
Publikováno v:
Phys. Rev. Materials 6, 023803, 2022
Diffusion in high-temperature bcc phase of IIIB-IVB metals such as Zr, Ti, and their alloys is observed to be orders of magnitude higher than bcc metals of group VB-VIB, including Cr, Mo, and W. The underlying reason for this higher diffusion is stil
Externí odkaz:
http://arxiv.org/abs/2112.10866
Publikováno v:
In Ceramics International 1 May 2024 50(9) Part A:15021-15036
Autor:
Atif, Allah Nazar, Hatefi, Atousa, Arven, Asadullah, Foroumadi, Alireza, Kadkhodaei, Sara, Sadjadi, Alireza, Siavoshi, Farideh
Publikováno v:
In Heliyon 15 March 2024 10(5)
Autor:
Kadkhodaei, Sara, Davariashtiyani, Ali
Publikováno v:
Phys. Rev. Materials 4, 043802 (2020)
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanical properties. Certain groups of solid phases, such as the bcc phase o
Externí odkaz:
http://arxiv.org/abs/1910.05806
Autor:
Kadkhodaei, Sara, van de Walle, Axel
We present a simple and accurate computational technique to determine the frequency prefactor in harmonic transition state theory without necessitating full phonon density of states (DOS) calculations. The atoms in the system are partitioned into an
Externí odkaz:
http://arxiv.org/abs/1812.09599
Publikováno v:
Phys. Rev. B 95, 064101, 2017
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and structural m
Externí odkaz:
http://arxiv.org/abs/1702.00911