相关论文: Elastic energy of multi-component solid solutions …
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density functional calculations. The Keating model is based on atomistic modeling of elastic interactions in…
The precipitate shape, size and distribution are crucial factors which determine the properties of several technologically important alloys. Elastic interactions between the inclusions modify their morphology and align them along…
Coherent elastic strain is an important but often neglected contribution to phase-separation thermodynamics in alloy systems where decomposed phases have appreciable lattice mismatch. We develop a thermodynamic framework that incorporates…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
The entropy of a polymer confined in a curved surface and the elastic free energy of a membrane consisting of polymers are obtained by scaling analysis. It is found that the elastic free energy of the membrane has the form of the in-plane…
An analytical solution in a closed form is obtained for the three-dimensional elastic strain distribution in an unlimited medium containing an inclusion with a coordinate-dependent lattice mismatch (an eigenstrain). Quantum dots consisting…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to…
Elastic constants are among the most fundamental and important properties of solid materials, which is why they are routinely characterized in both experiments and simulations. While conceptually simple, the treatment of elastic constants…
Most of the commercially important alloys are multicomponent, producing multiphase microstructures as a result of processing. When the coexisting phases are elastically coherent, the elastic interactions between these phases play a major…
Even if the atoms of a multicomponent alloy occupy a common lattice, their distribution is not homogeneous, and regions with different compositions can be detected. Three representative examples will be discussed: a Cantor-type system…
High-entropy alloys (HEAs) refer to alloys composed of five or more elements in equal or near-equal amounts or in an atomic concentration range of 5 to 35 atomic percent (at%). Different elemental ratios will affect the microstructures of…
It is shown that a compound elastic structure, which displays a dynamic instability, may be designed as the union (or 'fusion') of two structures which are stable when separately analyzed. The compound elastic structure has two degrees of…
The method of many body Green's functions is used to derive algebraic expressions for the different elastic and thermodynamical quantities such as the free energy, internal energy, entropy, heat capacity, elastic constants (adiabatic and…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
Traditionally, increasing compositional complexity and chemical diversity of high entropy alloy ceramics whilst maintaining a stable single-phase solid solution has been a primary design strategy for the development of new ceramics.…
Particle based methods such as the Discrete Element Method and the Lattice Spring Method may be used for describing the behaviour of isotropic linear elastic materials. However, the common bond models employed to describe the interaction…
We consider the Equal-Load-Sharing Fiber Bundle Model as a model for composite materials under stress and derive elastic energy and damage energy as a function of strain. With gradual increase of stress (or strain) the bundle approaches a…