嵌入原子法局部近似建模的原子链的晶格稳定性
Lattice Stability for Atomistic Chains Modeled by Local Approximations of the Embedded Atom Method
AI总结：
本文比较了嵌入原子法建模的原子链与其局部Cauchy-Born模型近似的晶格稳定性，发现体积基和重构基局部模型在临界应变上均可能产生O(1)误差，且体积基模型预测的临界应变总是大于原子模型，而重构基模型则可能更大或更小。
摘要：
晶格不稳定性的临界应变的准确近似是材料预测计算建模的关键标准。在本文中，我们比较了由嵌入原子法（EAM）建模的原子链的晶格稳定性与其通过局部Cauchy-Born模型的近似。我们发现，由于嵌入能量密度通常是严格凸的，体积基局部模型和重构基局部模型都可能对临界应变产生O(1)误差。体积基模型预测的临界应变总是大于原子模型预测的，但重构基模型预测的临界应变可能大于或小于原子模型预测的。
英文摘要：
The accurate approximation of critical strains for lattice instability is a key criterion for predictive computational modeling of materials. In this paper, we present a comparison of the lattice stability for atomistic chains modeled by the embedded atom method (EAM) with their approximation by local Cauchy-Born models. We find that both the volume-based local model and the reconstruction-based local model can give O(1) errors for the critical strain since the embedding energy density is generally strictly convex. The critical strain predicted by the volume-based model is always larger than that predicted by the atomistic model, but the critical strain for reconstruction-based models can be either larger or smaller than that predicted by the atomistic model.
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