Zobrazeno 1 - 10
of 537
pro vyhledávání: '"David J. Srolovitz"'
Publikováno v:
Communications Materials, Vol 5, Iss 1, Pp 1-12 (2024)
Abstract Nickel (Ni) is a magnetic transition metal with two allotropic phases, stable face-centered cubic (FCC) and metastable hexagonal close-packed (HCP), widely used in structural applications. Magnetism affects many mechanical and defect propert
Externí odkaz:
https://doaj.org/article/2aff7926316a48cabbf7ef1717d72d30
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-13 (2023)
Abstract A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an 〈a〉 screw dislocation in α-Ti. The free energy barriers for the core dissociation transitions and P
Externí odkaz:
https://doaj.org/article/d9e6dd20419f4cee8c258c2690ebad3e
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-11 (2023)
Abstract The α/β interface is central to the microstructure and mechanical properties of titanium alloys. We investigate the structure, thermodynamics and migration of the coherent and semicoherent Ti α/β interfaces as a function of temperature a
Externí odkaz:
https://doaj.org/article/b3b8b8cb092442529de81fd3fd064d54
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-8 (2022)
Here the authors propose a crystal thermodynamics framework describing the tensor stress induced phase transformations in solids based on nonlinear elasticity and first principles calculations. The proposed approach enables balanced design of high-st
Externí odkaz:
https://doaj.org/article/467197bec1b94e9494da8995a330895b
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-11 (2021)
Abstract Large scale atomistic simulations provide direct access to important materials phenomena not easily accessible to experiments or quantum mechanics-based calculation approaches. Accurate and efficient interatomic potentials are the key enable
Externí odkaz:
https://doaj.org/article/09131d8dfe5143d19d427043815558ed
Autor:
Shuai Chen, Zachary H. Aitken, Subrahmanyam Pattamatta, Zhaoxuan Wu, Zhi Gen Yu, David J. Srolovitz, Peter K. Liaw, Yong-Wei Zhang
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-11 (2021)
The strength-ductility trade-off has been a long-standing problem for alloy development. Here the authors present a route for designing high-entropy alloys to overcome this trade-off via short-range ordering shown by combined Monte Carlo, molecular d
Externí odkaz:
https://doaj.org/article/d187543338524edb9469826b91f6059b
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-8 (2021)
Abstract Grain boundary (GB) dynamics are largely controlled by the formation and motion of disconnections (with step and dislocation characters) along with the GB. The dislocation character gives rise to shear coupling; i.e. the relative tangential
Externí odkaz:
https://doaj.org/article/c135088083ee453a9336a06747e1d4e8
Publikováno v:
Light: Science & Applications, Vol 9, Iss 1, Pp 1-25 (2020)
Optics: 2D materials feel the strain A review of recent advances in strain-induced new optical responses of two-dimensional (2D) materials concludes with various applications associated with strain-engineered 2D materials. The review, conducted by Da
Externí odkaz:
https://doaj.org/article/b8dba66744ba44999fe83d512ce430f0
Autor:
Zhaoli Gao, Sheng Wang, Joel Berry, Qicheng Zhang, Julian Gebhardt, William M. Parkin, Jose Avila, Hemian Yi, Chaoyu Chen, Sebastian Hurtado-Parra, Marija Drndić, Andrew M. Rappe, David J. Srolovitz, James M. Kikkawa, Zhengtang Luo, Maria C. Asensio, Feng Wang, A. T. Charlie Johnson
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-10 (2020)
The semiconducting ABC configuration of trilayer graphene is more challenging to grow on large scales than its semimetallic ABA counterpart. Here, an approach to trilayer growth via chemical vapor deposition is presented that utilizes substrate curva
Externí odkaz:
https://doaj.org/article/56c581fa05234c709cfe115631e4b2c2
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-13 (2019)
Current interest in tuning optoelectronic properties of two-dimensional materials focuses on phase and strain engineering. Here the authors propose a novel approach to achieve nanoscale composition/strain patterns and 3D objects with tailored propert
Externí odkaz:
https://doaj.org/article/93222638f6ca43a4a615c289c8861ae4