Temperature dependence of TiN elastic constants from ab initio molecular dynamics simulations

Peter Steneteg; Olle Hellman; Olga Yu. Vekilova; Nina Shulumba; Ferenc Tasnadi; Igor A. Abrikosov

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Temperature dependence of TiN elastic constants from ab initio molecular dynamics simulations

机译：从头算分子动力学模拟TiN弹性常数的温度依赖性

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Elastic properties of cubic TiN are studied theoretically in a wide temperature interval. First-principles simulations are based on ab initio molecular dynamics (AIMD). Computational efficiency of the method is greatly enhanced by a careful preparation of the initial state of the simulation cell that minimizes or completely removes a need for equilibration and therefore allows for parallel AIMD calculations. Elastic constants C_(11), C_(12), and C_(44) are calculated. A strong dependence on the temperature is predicted, with C_(11) decreasing by more than 29% at 1800 K as compared to its value obtained at T = 0 K. Furthermore, we analyze the effect of temperature on the elastic properties of polycrystalline TiN in terms of the bulk and shear moduli, the Young's modulus and Poisson ratio. We construct sound velocity anisotropy maps, investigate the temperature dependence of elastic anisotropy of TiN, and observe that the material becomes substantially more isotropic at high temperatures. Our results unambiguously demonstrate the importance of taking into account finite temperature effects in theoretical calculations of elastic properties of materials intended for high-temperature applications.

机译：理论上在较宽的温度区间内研究了立方氮化钛的弹性。第一性原理模拟基于从头算分子动力学（AIMD）。通过精心准备模拟单元的初始状态可以最大程度地提高该方法的计算效率，该状态可以最小化或完全消除对平衡的需求，因此可以进行并行AIMD计算。计算弹性常数C_（11），C_（12）和C_（44）。预测了对温度的强烈依赖性，与T = 0 K时的C_（11）相比，C_（11）在1800 K时下降了29％以上。此外，我们分析了温度对多晶TiN弹性性能的影响。在体积和剪切模量方面，杨氏模量和泊松比。我们构造了声速各向异性图，研究了TiN弹性各向异性的温度依赖性，并观察到材料在高温下变得更加各向同性。我们的结果清楚地证明了在用于高温应用的材料的弹性特性的理论计算中，必须考虑有限的温度影响。

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来源
《Physical review》 |2013年第9期|094114.1-094114.7|共7页
作者
Peter Steneteg; Olle Hellman; Olga Yu. Vekilova; Nina Shulumba; Ferenc Tasnadi; Igor A. Abrikosov;
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作者单位

Department of Physics, Chemistry and Biology (IFM), Linkoeping University, SE-581 83 Linkoeping, Sweden;

Department of Physics, Chemistry and Biology (IFM), Linkoeping University, SE-581 83 Linkoeping, Sweden;

Department of Physics, Chemistry and Biology (IFM), Linkoeping University, SE-581 83 Linkoeping, Sweden;

Department of Physics, Chemistry and Biology (IFM), Linkoeping University, SE-581 83 Linkoeping, Sweden;

Department of Physics, Chemistry and Biology (IFM), Linkoeping University, SE-581 83 Linkoeping, Sweden;

Department of Physics, Chemistry and Biology (IFM), Linkoeping University, SE-581 83 Linkoeping, Sweden;

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molecular dynamics calculations (car-parrinello) and other numerical simulations; thermal properties of crystalline solids;

机译：分子动力学计算（car-parrinello）和其他数值模拟;结晶固体的热性质;

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7. Temperature dependence of TiN elastic constants from ab initio molecular dynamics simulations [O] . Steneteg, Peter, Hellman, Olle, Vekilova, Olga, 2013

机译：从头算分子动力学模拟TiN弹性常数的温度依赖性

Temperature dependence of TiN elastic constants from ab initio molecular dynamics simulations

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