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<button class="button is-small is-link">Go</button> </div> </div> </form> </div> </div> <ol class="breathe-horizontal" start="1"> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/2411.01672">arXiv:2411.01672</a> <span> [<a href="https://arxiv.org/pdf/2411.01672">pdf</a>, <a href="https://arxiv.org/format/2411.01672">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> </div> <p class="title is-5 mathjax"> Atomistic modeling of diffusion processes at Al(Si)/Si(111) interphase boundaries obtained by vapor deposition </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/cond-mat?searchtype=author&query=Li%2C+Y">Yang Li</a>, <a href="/search/cond-mat?searchtype=author&query=Koju%2C+R+K">Raj K. Koju</a>, <a href="/search/cond-mat?searchtype=author&query=Mishin%2C+Y">Yuri Mishin</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="2411.01672v1-abstract-short" style="display: inline;"> Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor deposition of Al(Si) alloy on Si(111) substrates. Different orientation relationships and interface structures are obtained for different pre-deposition Si (111) su… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2411.01672v1-abstract-full').style.display = 'inline'; document.getElementById('2411.01672v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="2411.01672v1-abstract-full" style="display: none;"> Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor deposition of Al(Si) alloy on Si(111) substrates. Different orientation relationships and interface structures are obtained for different pre-deposition Si (111) surface reconstructions. Diffusion of both Al and Si atoms at the interfaces is calculated and compared with diffusion along grain boundaries, triple junctions, contact lines, and threading dislocations in the Al-Si system. It is found that {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries exhibit the lowest diffusivity among these structures and are closest to the lattice diffusivity. In most cases (except for the Si substrate), Si atoms are more mobile than Al atoms. The diffusion processes are typically mediated by Al vacancies and Si interstitial atoms migrating by either direct or indirect interstitial mechanisms. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2411.01672v1-abstract-full').style.display = 'none'; document.getElementById('2411.01672v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 3 November, 2024; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> November 2024. </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/2407.05152">arXiv:2407.05152</a> <span> [<a href="https://arxiv.org/pdf/2407.05152">pdf</a>, <a href="https://arxiv.org/format/2407.05152">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> </div> <p class="title is-5 mathjax"> First-principles prediction of point defect energies and concentrations in the tantalum and hafnium carbides </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/cond-mat?searchtype=author&query=Khatri%2C+I">I. Khatri</a>, <a href="/search/cond-mat?searchtype=author&query=Koju%2C+R+K">R. K. Koju</a>, <a href="/search/cond-mat?searchtype=author&query=Mishin%2C+Y">Y. Mishin</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="2407.05152v1-abstract-short" style="display: inline;"> First-principles calculations are combined with a statistical-mechanical model to predict the equilibrium point-defect concentrations in the refractory carbides TaC and HfC as a function of temperature and chemical composition. Several different types of point defects (vacancies, interstitials, antisite atoms) and their clusters are treated in a unified manner. The defect concentrations either str… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2407.05152v1-abstract-full').style.display = 'inline'; document.getElementById('2407.05152v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="2407.05152v1-abstract-full" style="display: none;"> First-principles calculations are combined with a statistical-mechanical model to predict the equilibrium point-defect concentrations in the refractory carbides TaC and HfC as a function of temperature and chemical composition. Several different types of point defects (vacancies, interstitials, antisite atoms) and their clusters are treated in a unified manner. The defect concentrations either strictly follow or can be closely approximated by Arrhenius functions with parameters predicted by the model. The model is general and applicable to other carbides, nitrides, borides, or similar chemical compounds. Implications of this work for understanding the diffusion mechanisms in TaC and HfC are discussed. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2407.05152v1-abstract-full').style.display = 'none'; document.getElementById('2407.05152v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 6 July, 2024; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> July 2024. </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/2008.06145">arXiv:2008.06145</a> <span> [<a href="https://arxiv.org/pdf/2008.06145">pdf</a>, <a href="https://arxiv.org/format/2008.06145">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1016/j.actamat.2020.10.029">10.1016/j.actamat.2020.10.029 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Atomistic study of grain-boundary segregation and grain-boundary diffusion in Al-Mg alloys </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/cond-mat?searchtype=author&query=Koju%2C+R+K">R. K. Koju</a>, <a href="/search/cond-mat?searchtype=author&query=Mishin%2C+Y">Y. Mishin</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="2008.06145v2-abstract-short" style="display: inline;"> Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer simulations to predict the amount and the free energy of Mg GB segregation, and the impact of segregation on GB diffusion of both alloy components. At low temperatures,… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2008.06145v2-abstract-full').style.display = 'inline'; document.getElementById('2008.06145v2-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="2008.06145v2-abstract-full" style="display: none;"> Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer simulations to predict the amount and the free energy of Mg GB segregation, and the impact of segregation on GB diffusion of both alloy components. At low temperatures, Mg atoms segregated to a tilt GB form clusters with highly anisotropic shapes. Mg diffuses in Al GBs slower than Al itself, and both components diffuse slowly in comparison with Al GB self-diffusion. Thus, Mg segregation significantly reduces the rate of mass transport along GBs in Al-Mg alloys. The reduced atomic mobility can be responsible for the improved stability of the microstructure at elevated temperatures. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2008.06145v2-abstract-full').style.display = 'none'; document.getElementById('2008.06145v2-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 14 October, 2020; <span class="has-text-black-bis has-text-weight-semibold">v1</span> submitted 13 August, 2020; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> August 2020. </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/2006.08705">arXiv:2006.08705</a> <span> [<a href="https://arxiv.org/pdf/2006.08705">pdf</a>, <a href="https://arxiv.org/format/2006.08705">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1016/j.actamat.2020.07.052">10.1016/j.actamat.2020.07.052 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Direct atomistic modeling of solute drag by moving grain boundaries </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/cond-mat?searchtype=author&query=Koju%2C+R+K">R. K. Koju</a>, <a href="/search/cond-mat?searchtype=author&query=Mishin%2C+Y">Y. Mishin</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="2006.08705v2-abstract-short" style="display: inline;"> We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion is frozen out on the MD timescale, the accelerated GB diffusion provides enough atomic mobility to allow the segregated atoms to follow the moving GB. This finding opens the possibility of studying the solute drag effect… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2006.08705v2-abstract-full').style.display = 'inline'; document.getElementById('2006.08705v2-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="2006.08705v2-abstract-full" style="display: none;"> We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion is frozen out on the MD timescale, the accelerated GB diffusion provides enough atomic mobility to allow the segregated atoms to follow the moving GB. This finding opens the possibility of studying the solute drag effect with atomic precision using the MD approach. We demonstrate that a moving GB activates diffusion and alters the short-range order in the lattice regions swept during its motion. It is also shown that a moving GB drags an atmosphere of non-equilibrium vacancies, which accelerate diffusion in surrounding lattice regions. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2006.08705v2-abstract-full').style.display = 'none'; document.getElementById('2006.08705v2-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 12 August, 2020; <span class="has-text-black-bis has-text-weight-semibold">v1</span> submitted 15 June, 2020; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> June 2020. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Journal ref:</span> Acta Materialia 198, 111-120 (2020) </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/2006.06591">arXiv:2006.06591</a> <span> [<a href="https://arxiv.org/pdf/2006.06591">pdf</a>, <a href="https://arxiv.org/format/2006.06591">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevMaterials.4.073403">10.1103/PhysRevMaterials.4.073403 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Relationship between grain boundary segregation and grain boundary diffusion in Cu-Ag alloys </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/cond-mat?searchtype=author&query=Koju%2C+R+K">R. K. Koju</a>, <a href="/search/cond-mat?searchtype=author&query=Mishin%2C+Y">Y. Mishin</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="2006.06591v2-abstract-short" style="display: inline;"> While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion. Atomistic computer simulations offer a means of gaining insights into the segregation-diffusion relationship by computing the GB diffusion coefficients of the allo… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2006.06591v2-abstract-full').style.display = 'inline'; document.getElementById('2006.06591v2-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="2006.06591v2-abstract-full" style="display: none;"> While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion. Atomistic computer simulations offer a means of gaining insights into the segregation-diffusion relationship by computing the GB diffusion coefficients of the alloy components as a function of their segregated amounts. In such simulations, thermodynamically equilibrium GB segregation is prepared by a semi-grand canonical Monte Carlo method, followed by calculation of the diffusion coefficients of all alloy components by molecular dynamics. As a demonstration, the proposed methodology is applied to a GB is the Cu-Ag system. The GB diffusivities obtained exhibit non-trivial composition dependencies that can be explained by site blocking, site competition, and the onset of GB disordering due to the premelting effect. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2006.06591v2-abstract-full').style.display = 'none'; document.getElementById('2006.06591v2-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 6 July, 2020; <span class="has-text-black-bis has-text-weight-semibold">v1</span> submitted 11 June, 2020; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> June 2020. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Journal ref:</span> Phys. Rev. Materials 4, 073403 (2020) </p> </li> </ol> <div class="is-hidden-tablet">  <span class="help" style="display: inline-block;"><a href="https://github.com/arXiv/arxiv-search/releases">Search v0.5.6 released 2020-02-24</a>  </span> </div> </div> </main> <footer> <div class="columns is-desktop" role="navigation" aria-label="Secondary">  <div class="column"> <div class="columns"> <div class="column"> <ul class="nav-spaced"> <li><a href="https://info.arxiv.org/about">About</a></li> <li><a href="https://info.arxiv.org/help">Help</a></li> </ul> </div> <div class="column"> <ul class="nav-spaced"> <li> <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 512 512" class="icon filter-black" role="presentation"><title>contact arXiv</title><desc>Click here to contact arXiv</desc><path d="M502.3 190.8c3.9-3.1 9.7-.2 9.7 4.7V400c0 26.5-21.5 48-48 48H48c-26.5 0-48-21.5-48-48V195.6c0-5 5.7-7.8 9.7-4.7 22.4 17.4 52.1 39.5 154.1 113.6 21.1 15.4 56.7 47.8 92.2 47.6 35.7.3 72-32.8 92.3-47.6 102-74.1 131.6-96.3 154-113.7zM256 320c23.2.4 56.6-29.2 73.4-41.4 132.7-96.3 142.8-104.7 173.4-128.7 5.8-4.5 9.2-11.5 9.2-18.9v-19c0-26.5-21.5-48-48-48H48C21.5 64 0 85.5 0 112v19c0 7.4 3.4 14.3 9.2 18.9 30.6 23.9 40.7 32.4 173.4 128.7 16.8 12.2 50.2 41.8 73.4 41.4z"/></svg> <a href="https://info.arxiv.org/help/contact.html"> Contact</a> </li> <li> <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 512 512" class="icon filter-black" role="presentation"><title>subscribe to arXiv mailings</title><desc>Click here to subscribe</desc><path d="M476 3.2L12.5 270.6c-18.1 10.4-15.8 35.6 2.2 43.2L121 358.4l287.3-253.2c5.5-4.9 13.3 2.6 8.6 8.3L176 407v80.5c0 23.6 28.5 32.9 42.5 15.8L282 426l124.6 52.2c14.2 6 30.4-2.9 33-18.2l72-432C515 7.8 493.3-6.8 476 3.2z"/></svg> <a href="https://info.arxiv.org/help/subscribe"> Subscribe</a> </li> </ul> </div> </div> </div>   <div class="column"> <div class="columns"> <div class="column"> <ul class="nav-spaced"> <li><a href="https://info.arxiv.org/help/license/index.html">Copyright</a></li> <li><a href="https://info.arxiv.org/help/policies/privacy_policy.html">Privacy Policy</a></li> </ul> </div> <div class="column sorry-app-links"> <ul class="nav-spaced"> <li><a href="https://info.arxiv.org/help/web_accessibility.html">Web Accessibility Assistance</a></li> <li> <p class="help"> <a class="a11y-main-link" href="https://status.arxiv.org" target="_blank">arXiv Operational Status <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 256 512" class="icon filter-dark_grey" role="presentation"><path d="M224.3 273l-136 136c-9.4 9.4-24.6 9.4-33.9 0l-22.6-22.6c-9.4-9.4-9.4-24.6 0-33.9l96.4-96.4-96.4-96.4c-9.4-9.4-9.4-24.6 0-33.9L54.3 103c9.4-9.4 24.6-9.4 33.9 0l136 136c9.5 9.4 9.5 24.6.1 34z"/></svg></a><br> Get status notifications via <a class="is-link" href="https://subscribe.sorryapp.com/24846f03/email/new" target="_blank"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 512 512" class="icon filter-black" role="presentation"><path d="M502.3 190.8c3.9-3.1 9.7-.2 9.7 4.7V400c0 26.5-21.5 48-48 48H48c-26.5 0-48-21.5-48-48V195.6c0-5 5.7-7.8 9.7-4.7 22.4 17.4 52.1 39.5 154.1 113.6 21.1 15.4 56.7 47.8 92.2 47.6 35.7.3 72-32.8 92.3-47.6 102-74.1 131.6-96.3 154-113.7zM256 320c23.2.4 56.6-29.2 73.4-41.4 132.7-96.3 142.8-104.7 173.4-128.7 5.8-4.5 9.2-11.5 9.2-18.9v-19c0-26.5-21.5-48-48-48H48C21.5 64 0 85.5 0 112v19c0 7.4 3.4 14.3 9.2 18.9 30.6 23.9 40.7 32.4 173.4 128.7 16.8 12.2 50.2 41.8 73.4 41.4z"/></svg>email</a> or <a class="is-link" href="https://subscribe.sorryapp.com/24846f03/slack/new" target="_blank"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512" class="icon filter-black" role="presentation"><path d="M94.12 315.1c0 25.9-21.16 47.06-47.06 47.06S0 341 0 315.1c0-25.9 21.16-47.06 47.06-47.06h47.06v47.06zm23.72 0c0-25.9 21.16-47.06 47.06-47.06s47.06 21.16 47.06 47.06v117.84c0 25.9-21.16 47.06-47.06 47.06s-47.06-21.16-47.06-47.06V315.1zm47.06-188.98c-25.9 0-47.06-21.16-47.06-47.06S139 32 164.9 32s47.06 21.16 47.06 47.06v47.06H164.9zm0 23.72c25.9 0 47.06 21.16 47.06 47.06s-21.16 47.06-47.06 47.06H47.06C21.16 243.96 0 222.8 0 196.9s21.16-47.06 47.06-47.06H164.9zm188.98 47.06c0-25.9 21.16-47.06 47.06-47.06 25.9 0 47.06 21.16 47.06 47.06s-21.16 47.06-47.06 47.06h-47.06V196.9zm-23.72 0c0 25.9-21.16 47.06-47.06 47.06-25.9 0-47.06-21.16-47.06-47.06V79.06c0-25.9 21.16-47.06 47.06-47.06 25.9 0 47.06 21.16 47.06 47.06V196.9zM283.1 385.88c25.9 0 47.06 21.16 47.06 47.06 0 25.9-21.16 47.06-47.06 47.06-25.9 0-47.06-21.16-47.06-47.06v-47.06h47.06zm0-23.72c-25.9 0-47.06-21.16-47.06-47.06 0-25.9 21.16-47.06 47.06-47.06h117.84c25.9 0 47.06 21.16 47.06 47.06 0 25.9-21.16 47.06-47.06 47.06H283.1z"/></svg>slack</a> </p> </li> </ul> </div> </div> </div>  </div> </footer> <script src="https://static.arxiv.org/static/base/1.0.0a5/js/member_acknowledgement.js"></script> </body> </html>

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